data_ABL # _chem_comp.id ABL _chem_comp.name "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H21 N O10" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms ;5-amino-5-deoxy-cellobiono-1,5-lactam; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-02 _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 339.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ABL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NAA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 ABL "5-amino-5-deoxy-cellobiono-1,5-lactam" PDB ? 2 ABL "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside" PDB ? 3 ABL "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside" PDB ? 4 ABL "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside" PDB ? # # 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 ABL C1A C1 C 0 1 N N N 29.777 25.535 17.757 -3.998 0.248 0.412 C1A ABL 1 ABL O1A O1 O 0 1 N N N 29.014 24.864 18.495 -5.104 0.492 0.845 O1A ABL 2 ABL C2A C2 C 0 1 N N R 29.421 25.810 16.314 -3.282 1.322 -0.356 C2A ABL 3 ABL O2A O2 O 0 1 N N N 28.818 24.633 15.788 -4.202 1.968 -1.239 O2A ABL 4 ABL C3A C3 C 0 1 N N R 30.570 26.234 15.391 -2.142 0.707 -1.172 C3A ABL 5 ABL O3A O3 O 0 1 N N N 29.922 26.844 14.251 -1.305 1.745 -1.687 O3A ABL 6 ABL C4A C4 C 0 1 N N R 31.434 27.249 16.103 -1.324 -0.205 -0.250 C4A ABL 7 ABL O1 O4 O 0 1 N N N 32.614 27.597 15.342 -0.156 -0.659 -0.937 O1 ABL 8 ABL C5A C5 C 0 1 N N R 31.977 26.543 17.364 -2.187 -1.405 0.143 C5A ABL 9 ABL N5 N5 N 0 1 N N N 30.891 26.065 18.227 -3.480 -0.958 0.647 N5 ABL 10 ABL C6A C6 C 0 1 N N N 32.760 27.554 18.225 -1.473 -2.207 1.233 C6A ABL 11 ABL O6A O6 O 0 1 N N N 31.933 28.647 18.594 -2.219 -3.391 1.519 O6A ABL 12 ABL C1 C1A C 0 1 N N R 32.461 28.492 14.200 1.052 -0.514 -0.189 C1 ABL 13 ABL C2 C2A C 0 1 N N R 33.772 29.241 13.908 2.202 -1.192 -0.939 C2 ABL 14 ABL O2 O2A O 0 1 N N N 34.122 30.098 14.995 1.937 -2.591 -1.054 O2 ABL 15 ABL C3 C3A C 0 1 N N S 33.651 30.018 12.616 3.504 -0.980 -0.161 C3 ABL 16 ABL O3 O3A O 0 1 N N N 34.873 30.663 12.281 4.595 -1.546 -0.890 O3 ABL 17 ABL C4 C4A C 0 1 N N S 33.188 29.046 11.503 3.737 0.523 0.024 C4 ABL 18 ABL O4 O4A O 0 1 N N N 33.063 29.724 10.265 4.911 0.731 0.812 O4 ABL 19 ABL C5 C5A C 0 1 N N R 31.903 28.355 11.890 2.528 1.135 0.737 C5 ABL 20 ABL O5 O5A O 0 1 N N N 32.115 27.713 13.117 1.346 0.875 -0.024 O5 ABL 21 ABL C6 C6A C 0 1 N N N 31.448 27.301 10.885 2.726 2.646 0.872 C6 ABL 22 ABL O6 O6A O 0 1 N N N 30.200 26.728 11.206 1.655 3.200 1.638 O6 ABL 23 ABL H2A H2 H 0 1 N N N 28.752 26.683 16.334 -2.874 2.054 0.340 H2A ABL 24 ABL HO2A HO2 H 0 0 N N N 28.556 24.065 16.503 -4.950 2.386 -0.790 HO2A ABL 25 ABL H3A H3 H 0 1 N N N 31.215 25.392 15.098 -2.553 0.124 -1.996 H3A ABL 26 ABL HO3A HO3 H 0 0 N N N 30.580 27.134 13.630 -1.764 2.369 -2.266 HO3A ABL 27 ABL H4A H4 H 0 1 N N N 30.830 28.150 16.286 -1.031 0.346 0.644 H4A ABL 28 ABL H5A H5 H 0 1 N N N 32.598 25.706 17.013 -2.337 -2.042 -0.729 H5A ABL 29 ABL HN5 HN5 H 0 1 N N N 31.000 26.144 19.218 -3.997 -1.578 1.184 HN5 ABL 30 ABL H6 H6 H 0 1 N N N 33.116 27.050 19.136 -0.476 -2.480 0.888 H6 ABL 31 ABL H6A H6A H 0 1 N N N 33.616 27.931 17.646 -1.392 -1.601 2.135 H6A ABL 32 ABL HO6A HO6 H 0 0 N N N 32.432 29.258 19.123 -1.824 -3.949 2.203 HO6A ABL 33 ABL H1 H1A H 0 1 N N N 31.690 29.247 14.411 0.932 -0.979 0.790 H1 ABL 34 ABL H2 H2A H 0 1 N N N 34.580 28.504 13.794 2.296 -0.755 -1.933 H2 ABL 35 ABL HO2 HO2A H 0 1 N Y N 34.933 30.550 14.794 1.123 -2.799 -1.533 HO2 ABL 36 ABL H3 H3A H 0 1 N N N 32.906 30.818 12.733 3.429 -1.461 0.815 H3 ABL 37 ABL HO3 HO3A H 0 1 N Y N 34.766 31.142 11.467 4.510 -2.496 -1.050 HO3 ABL 38 ABL H4 H4A H 0 1 N N N 33.956 28.268 11.381 3.863 0.994 -0.950 H4 ABL 39 ABL HO4 HO4A H 0 1 N Y N 32.779 29.113 9.596 5.716 0.364 0.421 HO4 ABL 40 ABL H5 H5A H 0 1 N N N 31.119 29.125 11.934 2.427 0.691 1.728 H5 ABL 41 ABL H61 H6AA H 0 1 N N N 31.363 27.780 9.898 3.673 2.845 1.374 H61 ABL 42 ABL H62 H6AB H 0 1 N N N 32.200 26.498 10.864 2.737 3.101 -0.119 H62 ABL 43 ABL HO6 HO6A H 0 1 N Y N 29.969 26.082 10.549 1.716 4.157 1.764 HO6 ABL 44 # # 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 ABL C1A O1A DOUB N N 1 ABL C1A C2A SING N N 2 ABL C1A N5 SING N N 3 ABL C2A O2A SING N N 4 ABL C2A C3A SING N N 5 ABL C3A O3A SING N N 6 ABL C3A C4A SING N N 7 ABL C4A O1 SING N N 8 ABL C4A C5A SING N N 9 ABL O1 C1 SING N N 10 ABL C5A N5 SING N N 11 ABL C5A C6A SING N N 12 ABL C6A O6A SING N N 13 ABL C1 C2 SING N N 14 ABL C1 O5 SING N N 15 ABL C2 O2 SING N N 16 ABL C2 C3 SING N N 17 ABL C3 O3 SING N N 18 ABL C3 C4 SING N N 19 ABL C4 O4 SING N N 20 ABL C4 C5 SING N N 21 ABL C5 O5 SING N N 22 ABL C5 C6 SING N N 23 ABL C6 O6 SING N N 24 ABL C2A H2A SING N N 25 ABL O2A HO2A SING N N 26 ABL C3A H3A SING N N 27 ABL O3A HO3A SING N N 28 ABL C4A H4A SING N N 29 ABL C5A H5A SING N N 30 ABL N5 HN5 SING N N 31 ABL C6A H6 SING N N 32 ABL C6A H6A SING N N 33 ABL O6A HO6A SING N N 34 ABL C1 H1 SING N N 35 ABL C2 H2 SING N N 36 ABL O2 HO2 SING N N 37 ABL C3 H3 SING N N 38 ABL O3 HO3 SING N N 39 ABL C4 H4 SING N N 40 ABL O4 HO4 SING N N 41 ABL C5 H5 SING N N 42 ABL C6 H61 SING N N 43 ABL C6 H62 SING N N 44 ABL O6 HO6 SING N N 45 # # 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 ABL SMILES ACDLabs 12.01 "O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO" ABL SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" ABL SMILES CACTVS 3.370 "OC[CH]1NC(=O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" ABL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O" ABL SMILES "OpenEye OEToolkits" 1.7.2 "C(C1C(C(C(C(=O)N1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O" ABL InChI InChI 1.03 "InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1" ABL InChIKey InChI 1.03 WXSNJJDPPISYEF-ZNLUKOTNSA-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 ABL "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside" ABL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 ;(3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidany l)piperidin-2-one ; ABL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 "5-amino-5-deoxy-cellobiono-1,5-lactam" # _pdbx_chem_comp_related.comp_id ABL _pdbx_chem_comp_related.related_comp_id BGC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 ABL C1 BGC C1 "Carbohydrate core" 2 ABL C2 BGC C2 "Carbohydrate core" 3 ABL C3 BGC C3 "Carbohydrate core" 4 ABL C4 BGC C4 "Carbohydrate core" 5 ABL C5 BGC C5 "Carbohydrate core" 6 ABL C6 BGC C6 "Carbohydrate core" 7 ABL O2 BGC O2 "Carbohydrate core" 8 ABL O3 BGC O3 "Carbohydrate core" 9 ABL O1 BGC O1 "Carbohydrate core" 10 ABL O4 BGC O4 "Carbohydrate core" 11 ABL O5 BGC O5 "Carbohydrate core" 12 ABL O6 BGC O6 "Carbohydrate core" 13 ABL H1 BGC H1 "Carbohydrate core" 14 ABL H2 BGC H2 "Carbohydrate core" 15 ABL H3 BGC H3 "Carbohydrate core" 16 ABL H4 BGC H4 "Carbohydrate core" 17 ABL H5 BGC H5 "Carbohydrate core" 18 ABL H61 BGC H61 "Carbohydrate core" 19 ABL H62 BGC H62 "Carbohydrate core" 20 ABL HO2 BGC HO2 "Carbohydrate core" 21 ABL HO3 BGC HO3 "Carbohydrate core" 22 ABL HO4 BGC HO4 "Carbohydrate core" 23 ABL HO6 BGC HO6 "Carbohydrate core" # # 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 ABL "CARBOHYDRATE ISOMER" D PDB ? ABL "CARBOHYDRATE RING" pyranose PDB ? ABL "CARBOHYDRATE ANOMER" beta PDB ? ABL "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 ABL "Create component" 2003-01-02 RCSB ABL "Other modification" 2011-05-12 RCSB ABL "Modify descriptor" 2011-06-04 RCSB ABL "Other modification" 2020-07-03 RCSB ABL "Modify parent residue" 2020-07-17 RCSB ABL "Modify synonyms" 2020-07-17 RCSB ABL "Modify linking type" 2020-07-17 RCSB ABL "Modify atom id" 2020-07-17 RCSB ABL "Modify component atom id" 2020-07-17 RCSB ABL "Modify leaving atom flag" 2020-07-17 RCSB ##