data_42D # _chem_comp.id 42D _chem_comp.name "3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H19 N O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid; 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-D-galacto-non-2-ulosonic acid; 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-galacto-non-2-ulosonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-27 _chem_comp.pdbx_modified_date 2020-10-19 _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 325.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42D _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 2WGU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 42D "3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid" PDB ? 2 42D "3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-D-galacto-non-2-ulosonic acid" PDB ? 3 42D "3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-galacto-non-2-ulosonic acid" 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 42D O1B O3 O 0 1 N N N 57.026 45.344 69.265 0.656 1.992 -1.821 O1B 42D 1 42D C1 C1 C 0 1 N N N 57.006 45.756 68.089 1.482 2.440 -0.862 C1 42D 2 42D O1A O1 O 0 1 N N N 57.975 45.603 67.346 2.432 3.127 -1.155 O1A 42D 3 42D C2 C2 C 0 1 N N R 55.766 46.443 67.570 1.225 2.085 0.580 C2 42D 4 42D O2 O2 O 0 1 N Y N 56.030 47.847 67.459 2.164 2.767 1.413 O2 42D 5 42D C3 C3 C 0 1 N N N 55.330 45.885 66.197 -0.197 2.503 0.963 C3 42D 6 42D C4 C4 C 0 1 N N S 54.743 44.472 66.271 -1.199 1.723 0.106 C4 42D 7 42D O4 O4 O 0 1 N N N 54.241 44.084 64.982 -2.530 2.053 0.507 O4 42D 8 42D O6 O6 O 0 1 N N N 54.713 46.254 68.524 1.369 0.674 0.756 O6 42D 9 42D C6 C6 C 0 1 N N R 54.239 44.897 68.650 0.491 -0.108 -0.055 C6 42D 10 42D C7 C7 C 0 1 N N R 53.269 44.827 69.823 0.752 -1.595 0.196 C7 42D 11 42D C8 C8 C 0 1 N N R 53.867 45.410 71.099 2.233 -1.899 -0.041 C8 42D 12 42D C9 C9 C 0 1 N N N 52.991 45.064 72.297 2.495 -3.385 0.210 C9 42D 13 42D O9 O9 O 0 1 N N N 53.325 43.752 72.767 3.896 -3.647 0.104 O9 42D 14 42D O8 O8 O 0 1 N N N 55.201 44.921 71.310 2.577 -1.576 -1.390 O8 42D 15 42D O7 O7 O 0 1 N N N 52.127 45.592 69.460 0.409 -1.918 1.544 O7 42D 16 42D C5 C5 C 0 1 N N R 53.628 44.462 67.316 -0.961 0.222 0.302 C5 42D 17 42D N5 N5 N 0 1 N N N 53.095 43.103 67.476 -1.864 -0.534 -0.569 N5 42D 18 42D C10 C10 C 0 1 N N N 51.852 42.784 67.073 -3.119 -0.811 -0.161 C10 42D 19 42D O10 O10 O 0 1 N N N 51.115 43.581 66.541 -3.501 -0.434 0.928 O10 42D 20 42D O11 O11 O 0 1 N N N 51.331 41.444 67.229 -3.949 -1.506 -0.962 O11 42D 21 42D C22 C22 C 0 1 N N N 50.131 41.047 66.556 -5.285 -1.768 -0.458 C22 42D 22 42D HO1B H3 H 0 0 N N N 57.863 44.931 69.442 0.862 2.246 -2.731 HO1B 42D 23 42D HO2 H2 H 0 1 N Y N 56.088 48.228 68.327 3.087 2.550 1.227 HO2 42D 24 42D H32 H31C H 0 1 N N N 54.561 46.554 65.783 -0.370 2.283 2.016 H32 42D 25 42D H31 H32C H 0 1 N N N 56.229 45.832 65.566 -0.322 3.572 0.787 H31 42D 26 42D H4 H4 H 0 1 N N N 55.520 43.751 66.563 -1.059 1.981 -0.944 H4 42D 27 42D HO4 HA H 0 1 N Y N 53.296 43.998 65.022 -2.747 2.991 0.416 HO4 42D 28 42D H5 H5 H 0 1 N N N 52.816 45.135 67.001 -1.150 -0.043 1.342 H5 42D 29 42D H6 H6 H 0 1 N N N 55.055 44.193 68.868 0.667 0.120 -1.106 H6 42D 30 42D H7 H7 H 0 1 N N N 53.023 43.775 70.028 0.146 -2.191 -0.487 H7 42D 31 42D H8 H8 H 0 1 N N N 53.911 46.504 70.988 2.840 -1.303 0.641 H8 42D 32 42D HO7 HB H 0 1 N Y N 51.601 45.763 70.232 0.911 -1.424 2.207 HO7 42D 33 42D H92 H91C H 0 1 N N N 53.161 45.796 73.100 2.151 -3.651 1.209 H92 42D 34 42D H91 H92C H 0 1 N N N 51.933 45.089 71.998 1.957 -3.979 -0.529 H91 42D 35 42D HO8 HC H 0 1 N Y N 55.635 44.813 70.472 2.075 -2.069 -2.052 HO8 42D 36 42D HO9 H9 H 0 1 N Y N 53.399 43.160 72.028 4.136 -4.572 0.251 HO9 42D 37 42D HN5 HD H 0 1 N N N 53.669 42.399 67.894 -1.559 -0.836 -1.439 HN5 42D 38 42D H221 H221 H 0 0 N N N 49.316 40.945 67.288 -5.791 -0.823 -0.262 H221 42D 39 42D H222 H222 H 0 0 N N N 49.860 41.808 65.810 -5.848 -2.335 -1.199 H222 42D 40 42D H223 H223 H 0 0 N N N 50.295 40.082 66.053 -5.219 -2.343 0.465 H223 42D 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 42D O1B C1 SING N N 1 42D C1 O1A DOUB N N 2 42D C1 C2 SING N N 3 42D C2 O2 SING N N 4 42D C2 C3 SING N N 5 42D C2 O6 SING N N 6 42D C3 C4 SING N N 7 42D C4 O4 SING N N 8 42D C4 C5 SING N N 9 42D O6 C6 SING N N 10 42D C6 C7 SING N N 11 42D C6 C5 SING N N 12 42D C7 C8 SING N N 13 42D C7 O7 SING N N 14 42D C8 C9 SING N N 15 42D C8 O8 SING N N 16 42D C9 O9 SING N N 17 42D C5 N5 SING N N 18 42D N5 C10 SING N N 19 42D C10 O10 DOUB N N 20 42D C10 O11 SING N N 21 42D O11 C22 SING N N 22 42D O1B HO1B SING N N 23 42D O2 HO2 SING N N 24 42D C3 H32 SING N N 25 42D C3 H31 SING N N 26 42D C4 H4 SING N N 27 42D O4 HO4 SING N N 28 42D C5 H5 SING N N 29 42D C6 H6 SING N N 30 42D C7 H7 SING N N 31 42D C8 H8 SING N N 32 42D O7 HO7 SING N N 33 42D C9 H92 SING N N 34 42D C9 H91 SING N N 35 42D O8 HO8 SING N N 36 42D O9 HO9 SING N N 37 42D N5 HN5 SING N N 38 42D C22 H221 SING N N 39 42D C22 H222 SING N N 40 42D C22 H223 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 42D SMILES ACDLabs 10.04 "O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)OC)C(O)C1" 42D SMILES_CANONICAL CACTVS 3.352 "COC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O" 42D SMILES CACTVS 3.352 "COC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O" 42D SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O" 42D SMILES "OpenEye OEToolkits" 1.6.1 "COC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O" 42D InChI InChI 1.03 "InChI=1S/C11H19NO10/c1-21-10(19)12-6-4(14)2-11(20,9(17)18)22-8(6)7(16)5(15)3-13/h4-8,13-16,20H,2-3H2,1H3,(H,12,19)(H,17,18)/t4-,5+,6+,7+,8+,11+/m0/s1" 42D InChIKey InChI 1.03 CBSUGMQOJBEHIX-HSASFHKOSA-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 42D "SYSTEMATIC NAME" ACDLabs 10.04 "3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" 42D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,4S,5R,6R)-2,4-dihydroxy-5-(methoxycarbonylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic 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 42D "CARBOHYDRATE ISOMER" D PDB ? 42D "CARBOHYDRATE RING" pyranose PDB ? 42D "CARBOHYDRATE ANOMER" alpha PDB ? 42D "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 42D "Create component" 2009-04-27 EBI 42D "Modify descriptor" 2011-06-04 RCSB 42D "Other modification" 2020-07-03 RCSB 42D "Modify synonyms" 2020-07-17 RCSB 42D "Modify internal type" 2020-07-17 RCSB 42D "Modify linking type" 2020-07-17 RCSB 42D "Modify atom id" 2020-07-17 RCSB 42D "Modify component atom id" 2020-07-17 RCSB 42D "Modify leaving atom flag" 2020-07-17 RCSB 42D "Modify synonyms" 2020-10-19 RCSB ##