data_EQP # _chem_comp.id EQP _chem_comp.name "(1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H20 N O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 329.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DIM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EQP _pdbx_chem_comp_synonyms.name "(4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal EQP P1 P1 P 0 1 N N N 43.271 52.234 45.700 -0.443 0.094 -3.339 P1 EQP 1 EQP C2 C2 C 0 1 N N R 42.946 51.278 47.155 -0.635 -0.440 -1.607 C2 EQP 2 EQP C3 C3 C 0 1 N N N 41.519 51.360 47.716 -2.044 -0.094 -1.120 C3 EQP 3 EQP C4 C4 C 0 1 N N S 41.397 50.546 49.032 -2.205 -0.577 0.325 C4 EQP 4 EQP C5 C5 C 0 1 N N R 42.511 50.973 50.021 -1.063 0.002 1.167 C5 EQP 5 EQP C6 C6 C 0 1 N N R 43.870 50.739 49.327 0.272 -0.348 0.508 C6 EQP 6 EQP C7 C7 C 0 1 N N R 45.111 51.014 50.140 1.420 0.200 1.358 C7 EQP 7 EQP C8 C8 C 0 1 N N R 46.352 50.768 49.221 2.755 -0.158 0.704 C8 EQP 8 EQP C9 C9 C 0 1 N N N 47.630 51.076 49.982 3.903 0.390 1.553 C9 EQP 9 EQP C10 C10 C 0 1 N N N 42.671 50.673 52.418 -1.824 0.043 3.481 C10 EQP 10 EQP C11 C11 C 0 1 N N N 42.398 49.767 53.609 -1.872 -0.542 4.868 C11 EQP 11 EQP N5 N5 N 0 1 N N N 42.328 50.181 51.228 -1.109 -0.567 2.515 N5 EQP 12 EQP O1P O1P O 0 1 N N N 42.168 52.253 44.762 -0.652 1.557 -3.429 O1P EQP 13 EQP O2P O2P O 0 1 N N N 43.318 53.706 46.208 1.038 -0.268 -3.852 O2P EQP 14 EQP O3P O3P O 0 1 N N N 44.538 51.725 45.096 -1.529 -0.659 -4.257 O3P EQP 15 EQP O4 O4 O 0 1 N N N 40.122 50.758 49.626 -3.459 -0.131 0.846 O4 EQP 16 EQP O6 O6 O 0 1 N N N 43.901 51.586 48.150 0.332 0.223 -0.796 O6 EQP 17 EQP O7 O7 O 0 1 N N N 45.066 52.318 50.636 1.303 1.621 1.454 O7 EQP 18 EQP O8 O8 O 0 1 N N N 46.343 49.419 48.791 2.871 -1.579 0.607 O8 EQP 19 EQP O9 O9 O 0 1 N N N 47.720 50.213 51.110 5.151 0.054 0.943 O9 EQP 20 EQP O10 O10 O 0 1 N N N 43.254 51.746 52.543 -2.429 1.065 3.233 O10 EQP 21 EQP H2 H2 H 0 1 N N N 43.037 50.215 46.830 -0.483 -1.518 -1.542 H2 EQP 22 EQP H32 H31 H 0 1 N N N 41.189 52.416 47.852 -2.780 -0.588 -1.754 H32 EQP 23 EQP H31 H32 H 0 1 N N N 40.760 51.042 46.962 -2.189 0.984 -1.162 H31 EQP 24 EQP H4 H4 H 0 1 N N N 41.509 49.462 48.794 -2.164 -1.666 0.354 H4 EQP 25 EQP H5 H5 H 0 1 N N N 42.471 52.049 50.307 -1.167 1.086 1.225 H5 EQP 26 EQP H6 H6 H 0 1 N N N 43.913 49.645 49.116 0.363 -1.432 0.433 H6 EQP 27 EQP H7 H7 H 0 1 N N N 45.180 50.334 51.021 1.374 -0.236 2.355 H7 EQP 28 EQP H8 H8 H 0 1 N N N 46.305 51.439 48.331 2.801 0.278 -0.293 H8 EQP 29 EQP H92 H91 H 0 1 N N N 48.534 51.019 49.332 3.815 1.474 1.627 H92 EQP 30 EQP H91 H92 H 0 1 N N N 47.706 52.152 50.264 3.858 -0.046 2.551 H91 EQP 31 EQP H111 H111 H 0 0 N N N 42.685 50.178 54.604 -2.494 0.084 5.507 H111 EQP 32 EQP H113 H112 H 0 0 N N N 41.325 49.462 53.617 -2.293 -1.546 4.824 H113 EQP 33 EQP H112 H113 H 0 0 N N N 42.884 48.775 53.452 -0.863 -0.589 5.278 H112 EQP 34 EQP HN5 HN5 H 0 1 N N N 41.941 49.237 51.240 -0.626 -1.384 2.713 HN5 EQP 35 EQP HOP2 HOP2 H 0 0 N N N 43.492 54.218 45.427 1.097 0.030 -4.769 HOP2 EQP 36 EQP HOP3 HOP3 H 0 0 N N N 44.712 52.237 44.315 -1.358 -1.607 -4.170 HOP3 EQP 37 EQP HO4 HO4 H 0 1 N Y N 40.047 50.259 50.431 -4.147 -0.519 0.288 HO4 EQP 38 EQP HO7 HO7 H 0 1 N Y N 45.847 52.491 51.147 1.348 1.967 0.552 HO7 EQP 39 EQP HO8 HO8 H 0 1 N Y N 47.096 49.269 48.232 2.827 -1.925 1.509 HO8 EQP 40 EQP HO9 HO9 H 0 1 N Y N 48.519 50.405 51.585 5.846 0.418 1.509 HO9 EQP 41 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal EQP P1 C2 SING N N 1 EQP P1 O1P DOUB N N 2 EQP P1 O2P SING N N 3 EQP P1 O3P SING N N 4 EQP C2 C3 SING N N 5 EQP C2 O6 SING N N 6 EQP C2 H2 SING N N 7 EQP C3 C4 SING N N 8 EQP C3 H32 SING N N 9 EQP C3 H31 SING N N 10 EQP C4 C5 SING N N 11 EQP C4 O4 SING N N 12 EQP C4 H4 SING N N 13 EQP C5 C6 SING N N 14 EQP C5 N5 SING N N 15 EQP C5 H5 SING N N 16 EQP C6 C7 SING N N 17 EQP C6 O6 SING N N 18 EQP C6 H6 SING N N 19 EQP C7 C8 SING N N 20 EQP C7 O7 SING N N 21 EQP C7 H7 SING N N 22 EQP C8 C9 SING N N 23 EQP C8 O8 SING N N 24 EQP C8 H8 SING N N 25 EQP C9 O9 SING N N 26 EQP C9 H92 SING N N 27 EQP C9 H91 SING N N 28 EQP C10 C11 SING N N 29 EQP C10 N5 SING N N 30 EQP C10 O10 DOUB N N 31 EQP C11 H111 SING N N 32 EQP C11 H113 SING N N 33 EQP C11 H112 SING N N 34 EQP N5 HN5 SING N N 35 EQP O2P HOP2 SING N N 36 EQP O3P HOP3 SING N N 37 EQP O4 HO4 SING N N 38 EQP O7 HO7 SING N N 39 EQP O8 HO8 SING N N 40 EQP O9 HO9 SING N N 41 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor EQP SMILES ACDLabs 10.04 "O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)CO" EQP SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[P](O)(O)=O" EQP SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)=O" EQP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)P(=O)(O)O)O" EQP SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O" EQP InChI InChI 1.03 "InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1" EQP InChIKey InChI 1.03 QITAGYVZDNZULE-IHICSVBISA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier EQP "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-4-(acetylamino)-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol" EQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support EQP "CARBOHYDRATE ISOMER" D PDB ? EQP "CARBOHYDRATE RING" pyranose PDB ? EQP "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQP "Create component" 1999-07-08 RCSB EQP "Modify descriptor" 2011-06-04 RCSB EQP "Other modification" 2020-07-03 RCSB EQP "Modify name" 2020-07-17 RCSB EQP "Modify synonyms" 2020-07-17 RCSB EQP "Modify internal type" 2020-07-17 RCSB EQP "Modify linking type" 2020-07-17 RCSB EQP "Modify atom id" 2020-07-17 RCSB EQP "Modify component atom id" 2020-07-17 RCSB EQP "Modify leaving atom flag" 2020-07-17 RCSB ##