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ccd-tags.tsv
We can make this file beautiful and searchable if this error is corrected: It looks like row 2 should actually have 7 columns, instead of 6 in line 1.
100 lines (100 loc) · 11.1 KB
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ccd-tags.tsv
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_chem_comp.formula 99.993 1 1.00 1 44339 000 {line} 124 0BE {word}
_chem_comp.formula_weight 99.993 1 1.00 1 44463 000 {1.008 - 12016}
_chem_comp.id 100.000 1 1.00 1 43403 00A {word} 1063 000 {0 - 9e+09}
_chem_comp.mon_nstd_parent_comp_id 4.824 1 1.00 1 91 05A {line} 2053 00A {word} 1 M7P {289 - 289} /176 146 03Y CYS 128 0A2 LYS 100 02K ALA
_chem_comp.name 100.000 1 1.00 1 1209 001 {text} 13441 000 {line} 29816 002 {word}
_chem_comp.one_letter_code 3.675 1 1.00 1 1634 00C {word} /61 221 00C C 162 02K A 142 0AC G 118 01W X 104 02L N 98 0A2 K 97 0DT T 89 0AU U 65 05O Y
_chem_comp.pdbx_ambiguous_flag 97.232 1 1.00 1 43049 000 N 186 067 Y
_chem_comp.pdbx_formal_charge 100.000 1 1.00 1 42530 000 0 1127 02P 1 269 07D 2 260 0A2 -1 81 2PB -2 69 0FY 3 32 2FJ 4 25 3AG -3 17 3H9 -4 16 6MO 6 14 7MT 5 7 8M0 -8 5 H1Q -5 5 DVT -6 3 CUM 7 2 WRT 8 2 9F0 12 1 PW9 -11 1 VSU 13
_chem_comp.pdbx_ideal_coordinates_details 85.715 1 1.00 1 37349 000 Corina 382 003 OpenEye/OEToolkits V1.4.2 173 16P Corina V3.40 150 047 OpenEye OEToolkits 60 23D not provided
_chem_comp.pdbx_ideal_coordinates_missing_flag 99.996 1 1.00 1 43816 000 N 648 03R Y
_chem_comp.pdbx_initial_date 100.000 1 1.00 1 44466 000 {word}
_chem_comp.pdbx_model_coordinates_db_code 95.439 1 1.00 1 42271 000 {word} 167 0GQ {1 - 6e+99}
_chem_comp.pdbx_model_coordinates_details 0.353 1 1.00 1 155 01E not provided 1 VV7 missing 1 9VD 5W4K
_chem_comp.pdbx_model_coordinates_missing_flag 100.000 1 1.00 1 42742 000 N 1724 00O Y
_chem_comp.pdbx_modified_date 100.000 1 1.00 1 44466 000 {word}
_chem_comp.pdbx_pcm 12.490 1 1.00 1 5226 004 Y 328 03S N
_chem_comp.pdbx_processing_site 99.989 1 1.00 1 27048 000 RCSB 7654 007 EBI 5080 009 PDBJ 4485 05A PDBE 194 06L PDBC
_chem_comp.pdbx_release_status 100.000 1 1.00 1 43720 000 REL 746 045 OBS
_chem_comp.pdbx_replaced_by 0.823 1 1.00 1 360 0A3 {word} 6 13H {243 - 986} /331 3 2PI NVA
_chem_comp.pdbx_replaces 0.627 1 1.00 1 2 5P8 {line} 269 0DA {word} 8 961 {98 - 638} /276 2 DN ROB
_chem_comp.pdbx_subcomponent_list 1.444 1 1.00 1 642 006 {line} /627 3 MAL GLC GLC
_chem_comp.pdbx_synonyms 17.728 1 1.00 1 650 0BI {text} 3216 00C {line} 4014 001 {word} 3 1J0 {1.35469e+08 - 1.46282e+08}
_chem_comp.pdbx_type 99.413 1 1.00 1 40121 001 HETAIN 1701 000 ATOMP 1144 045 ATOMS 782 02I ATOMN 245 04J HETAD 135 0BE HETAI 38 1CU HETIC 32 2CP HETAC 5 DIS HETAS 2 S6L hetain
_chem_comp.three_letter_code 99.593 1 1.00 1 43229 00A {word} 1056 000 {0 - 9e+09}
_chem_comp.type 100.000 1 1.00 1 2945 004 {line} 41521 000 {word} /43 26126 000 NON-POLYMER 14123 00J non-polymer 918 004 L-PEPTIDE LINKING
_chem_comp_atom.alt_atom_id 99.998 1 47.38 440 209 2FH {line} 2106472 000 {word}
_chem_comp_atom.atom_id 99.998 1 47.38 440 2106681 000 {word}
_chem_comp_atom.charge 99.993 1 47.38 440 2101079 000 0 3005 018 1 2060 018 -1 164 0BE 2 62 3G0 -2 59 3CO 3 49 4MO 4 4 6MO 6 4 VOB 5 1 GWQ -4
_chem_comp_atom.comp_id 99.998 1 47.38 440 2053727 00A {word} 52954 000 {0 - 9e+09}
_chem_comp_atom.model_Cartn_x 99.786 1 46.99 440 2084907 000 {-628.928 - 850.661}
_chem_comp_atom.model_Cartn_y 99.786 1 46.99 440 2084907 000 {-939.601 - 545.315}
_chem_comp_atom.model_Cartn_z 99.786 1 46.99 440 2084907 000 {-348.143 - 1053.92}
_chem_comp_atom.pdbx_align 99.998 1 47.38 440 1902288 000 1 204393 001 0
_chem_comp_atom.pdbx_aromatic_flag 99.998 1 47.38 440 1667968 000 N 438713 001 Y
_chem_comp_atom.pdbx_backbone_atom_flag 18.643 1 44.41 372 353060 004 N 15119 004 Y
_chem_comp_atom.pdbx_c_terminal_atom_flag 18.643 1 44.41 372 362085 004 N 6094 004 Y
_chem_comp_atom.pdbx_component_atom_id 99.998 1 47.38 440 8 6HE {line} 2106649 000 {word} 3 LVT {1 - 111}
_chem_comp_atom.pdbx_component_comp_id 99.998 1 47.38 440 2053653 006 {word} 53007 000 {0 - 9e+09}
_chem_comp_atom.pdbx_component_id 0.268 37 72.45 213 8621 045 1
_chem_comp_atom.pdbx_leaving_atom_flag 99.998 1 47.38 440 2093267 000 N 13414 000 Y
_chem_comp_atom.pdbx_model_Cartn_x_ideal 98.882 1 47.25 440 2077721 000 {-117.4 - 267.418}
_chem_comp_atom.pdbx_model_Cartn_y_ideal 98.882 1 47.25 440 2077721 000 {-63.504 - 207.534}
_chem_comp_atom.pdbx_model_Cartn_z_ideal 98.882 1 47.25 440 2077721 000 {-63.696 - 277.296}
_chem_comp_atom.pdbx_n_terminal_atom_flag 18.643 1 44.41 372 363945 004 N 4234 004 Y
_chem_comp_atom.pdbx_ordinal 99.998 1 47.38 440 2106681 000 {1 - 440} /440 44465 000 1
_chem_comp_atom.pdbx_polymer_type 0.268 37 72.45 213 8621 045 polymer
_chem_comp_atom.pdbx_residue_numbering 0.268 37 72.45 213 2942 045 1 2704 045 2 1386 045 3 652 0TS 4 485 0TS 5 247 4CQ 6 140 4CQ 7 65 4CQ 8
_chem_comp_atom.pdbx_stereo_config 99.998 1 47.38 440 2033319 000 N 37857 002 R 35505 001 S
_chem_comp_atom.type_symbol 99.998 1 47.38 440 2106681 000 {word} /85 955254 000 H 789757 000 C 179831 000 O 133830 001 N 14101 001 F
_chem_comp_bond.atom_id_1 99.753 1 49.37 446 2189940 000 {word}
_chem_comp_bond.atom_id_2 99.753 1 49.37 446 2189940 000 {word}
_chem_comp_bond.comp_id 99.753 1 49.37 446 2134660 00A {word} 55280 000 {0 - 9e+09}
_chem_comp_bond.pdbx_aromatic_flag 99.753 1 49.37 446 1736395 000 N 453545 001 Y
_chem_comp_bond.pdbx_ordinal 99.753 1 49.37 446 2189940 000 {1 - 446} /446 44356 000 1
_chem_comp_bond.pdbx_stereo_config 99.753 1 49.37 446 2184418 000 N 3691 02E E 1831 03F Z
_chem_comp_bond.value_order 99.753 1 49.37 446 1881299 000 SING 306076 000 DOUB 2565 02Y TRIP
_pdbx_chem_comp_atom_related.atom_id 0.706 17 23.59 39 7406 07E {word} /72 314 07E H4
_pdbx_chem_comp_atom_related.comp_id 0.706 17 23.59 39 7306 07E {word} 100 145 {145 - 491} /314 39 5N6 5N6
_pdbx_chem_comp_atom_related.ordinal 0.706 17 23.59 39 7406 07E {1 - 39} /39 314 07E 2
_pdbx_chem_comp_atom_related.related_atom_id 0.706 17 23.59 39 7406 07E {word} /72 314 07E H4
_pdbx_chem_comp_atom_related.related_comp_id 0.706 17 23.59 39 7379 07E {word} 27 M7P {289 - 289} /57 1226 1S3 GLC 655 3MG BGC 502 2M5 MAN 477 145 GAL 445 4V5 PA1 401 14T NAG 345 18D SIA
_pdbx_chem_comp_atom_related.related_type 0.706 17 23.59 39 7406 07E Carbohydrate core
_pdbx_chem_comp_audit.action_type 99.919 1 2.67 13 118411 000 {line} /27 44382 000 Create component 29659 010 Initial release 15467 000 Modify descriptor 7070 001 Modify synonyms 5556 004 Modify PCM
_pdbx_chem_comp_audit.comp_id 99.919 1 2.67 13 115393 00A {word} 3018 000 {0 - 9e+09}
_pdbx_chem_comp_audit.date 99.919 1 2.67 13 118411 000 {word}
_pdbx_chem_comp_audit.processing_site 99.919 1 2.66 13 86221 000 RCSB 17393 001 PDBE 8766 007 EBI 5800 009 PDBJ 208 06L PDBC 1 9O9 PDBj 1 FHE PDB 1 2GC CS 1 GJV AM
_pdbx_chem_comp_descriptor.comp_id 99.998 1 6.70 7 290681 00A {word} 7332 000 {0 - 9e+09}
_pdbx_chem_comp_descriptor.descriptor 99.998 1 6.70 7 992 01A {text} 20 09U {line} 297001 000 {word}
_pdbx_chem_comp_descriptor.program 99.998 1 6.70 7 88912 000 InChI 88908 000 CACTVS 88868 000 OpenEye OEToolkits 31321 000 ACDLabs 4 GLX InChi
_pdbx_chem_comp_descriptor.program_version 99.998 1 6.70 7 89586 000 {word} 208427 000 {1 - 14.52} /27 75737 000 1.03 56511 00L 3.385 28548 01W 2.0.7 21236 000 12.01 18444 001 3.341 18440 001 1.5.0 12488 09I 2.0.6
_pdbx_chem_comp_descriptor.type 99.998 1 6.70 7 120209 000 SMILES 88888 000 SMILES_CANONICAL 44456 000 InChIKey 44456 000 InChI 4 GLX INCHI
_pdbx_chem_comp_feature.comp_id 1.934 1 3.83 4 3251 05L {word} 43 145 {145 - 604} /860 4 EMP EMP
_pdbx_chem_comp_feature.source 1.934 1 3.83 4 3292 05L PDB 2 5II AUTHOR
_pdbx_chem_comp_feature.type 1.934 1 3.83 4 857 05L CARBOHYDRATE ISOMER 850 05L CARBOHYDRATE RING 845 05L CARBOHYDRATE PRIMARY CARBONYL GROUP 742 05L CARBOHYDRATE ANOMER
_pdbx_chem_comp_feature.value 1.934 1 3.83 4 723 05L D 717 05L aldose 715 05L pyranose 392 0HX alpha 350 05L beta 134 0HX L 128 0LP ketose 87 1X4 furanose 39 0LP dihydropyran 5 0HX dihydrofuran 4 0YT thiopyranose
_pdbx_chem_comp_identifier.comp_id 98.579 1 1.71 6 73028 00A {word} 1994 000 {0 - 9e+09}
_pdbx_chem_comp_identifier.identifier 98.579 1 1.71 6 1161 01A {text} 24657 000 {line} 49204 002 {word}
_pdbx_chem_comp_identifier.program 98.579 1 1.71 6 42928 000 OpenEye OEToolkits 31317 000 ACDLabs 464 0MK GMML 301 0MK PDB-CARE 6 BLA ACD-LABS 5 BAZ OpenEye/Lexichem 1 DOD Lexichem
_pdbx_chem_comp_identifier.program_version 98.579 1 1.71 6 21235 000 12.01 13769 01W 2.0.7 9665 001 10.04 9032 001 1.5.0 6072 09I 2.0.6 5388 03G 1.7.6 2616 04H 1.9.2 1785 000 1.7.0 1326 00J 1.6.1 1048 1KL 2.0.4 933 02G 1.7.2 765 0MK 1.0 604 4IA 2.0.5 399 071 11.02 355 1IX 3.1.0.0 18 A1A23 14.52 6 BLA 4.04 5 BAZ 1.4 1 DOD 1.1
_pdbx_chem_comp_identifier.type 98.579 1 1.71 6 74257 000 SYSTEMATIC NAME 301 0MK IUPAC CARBOHYDRATE SYMBOL 173 0MK CONDENSED IUPAC CARBOHYDRATE SYMBOL 169 0MK COMMON NAME 122 0MK SNFG CARBOHYDRATE SYMBOL
_pdbx_chem_comp_pcm.category 11.753 1 1.18 42 3477 00K Covalent chemical modification 851 004 Non-standard residue 716 005 Named protein modification 327 02U Lipid/lipid-like 296 04E Crosslinker 198 07E Carbohydrate 97 0YG Chromophore/chromophore-like 42 NH2 Terminal amidation 42 ACE Terminal acetylation 36 DEU Heme/heme-like 28 ALA Amino acid 25 APR ADP-ribose 23 AMP Nucleotide monophosphate 19 FAA Flavin 6 BTN Biotin
_pdbx_chem_comp_pcm.comp_id 11.753 1 1.18 42 6091 00C {word} 92 004 {0 - 5e+09}
_pdbx_chem_comp_pcm.comp_id_linking_atom 8.393 1 1.19 14 4435 00K {word} /382 467 04E C1 211 00K C
_pdbx_chem_comp_pcm.first_instance_model_db_code 11.647 1 1.17 34 6033 004 {word} 23 5KO {6 - 5e+93}
_pdbx_chem_comp_pcm.modified_residue_id 10.430 1 1.20 41 101 0YG {line} 5447 005 {word} /151 2130 03Y CYS 880 00K SER 572 04E LYS 216 049 THR
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 8.393 1 1.19 14 4435 00K {word} /62 2061 042 SG 819 00K OG 473 04E NZ 209 02U N
_pdbx_chem_comp_pcm.pcm_id 11.753 1 1.18 42 6183 004 {1 - 42} /42 5226 004 1 556 005 2 125 0G6 3
_pdbx_chem_comp_pcm.polypeptide_position 11.753 1 1.18 42 5476 004 Any position 446 00E N-terminal 261 00S C-terminal
_pdbx_chem_comp_pcm.position 11.753 1 1.18 42 4958 004 Amino-acid side chain 624 00E Amino-acid side chain and backbone 601 005 Amino-acid backbone
_pdbx_chem_comp_pcm.type 11.753 1 1.18 42 1 7MD {text} 53 005 {line} 6129 004 {word}
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 0.074 1 1.70 12 56 2MR {word} /29 5 G8X PTM-0149 3 M3L PTM-0193 3 2OR PTM-0498 2 APR PTM-0054
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 0.389 1 1.39 20 240 0AF {word} /233 2 HTN PTM-0695
_pdbx_chem_comp_related.comp_id 0.706 1 1.00 1 310 07E {word} 4 145 {145 - 491} /314 1 GN1 GN1
_pdbx_chem_comp_related.related_comp_id 0.706 1 1.00 1 313 07E {word} 1 M7P {289 - 289} /57 55 1S3 GLC 29 3MG BGC 22 2M5 MAN 21 145 GAL 19 4V5 PA1 14 14T NAG
_pdbx_chem_comp_related.relationship_type 0.706 1 1.00 1 314 07E Carbohydrate core
_pdbx_chem_comp_synonyms.comp_id 17.339 1 1.36 10 10155 00C {word} 318 001 {0 - 9e+09}
_pdbx_chem_comp_synonyms.name 17.339 1 1.36 10 76 1PN {text} 3742 00C {line} 6576 001 {word} 79 07I {3352 - 1.55289e+08}
_pdbx_chem_comp_synonyms.ordinal 17.339 1 1.36 10 7710 001 1 1335 017 2 786 017 3 446 0HX 4 139 0NZ 5 33 49T 6 15 49T 7 6 4D6 8 2 DDA 9 1 DDA 10
_pdbx_chem_comp_synonyms.provenance 6.299 1 1.78 10 4018 012 PDB 517 06K AUTHOR 419 07I PUBCHEM 16 4D6 CHEMBL 16 1LT DRUGBANK 2 58A CHEBI
_pdbx_chem_comp_synonyms.type 0.117 1 1.04 2 32 4WI {line} 22 83F {word} /25 11 A1AAK systematic name 10 PV9 IUPAC 4 83F precursor 4 A1AA0 company code name 2 A1AE0 short name from entry title