data_BTG # _chem_comp.id BTG _chem_comp.name "ortho-biphenyl-2'-carboxyl N-acetyl-beta-galactosaminoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C21 H23 N O8" _chem_comp.mon_nstd_parent_comp_id NGA _chem_comp.pdbx_synonyms "2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _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 417.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTG _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 6AS8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BTG _pdbx_chem_comp_synonyms.name "2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic 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 BTG C13 C13 C 0 1 Y N N 23.504 128.776 132.348 0.469 3.781 1.158 C13 BTG 1 BTG C15 C15 C 0 1 Y N N 22.356 127.870 134.254 -1.705 3.224 0.316 C15 BTG 2 BTG C17 C17 C 0 1 Y N N 21.004 125.747 134.053 -2.213 0.924 -0.502 C17 BTG 3 BTG C20 C20 C 0 1 Y N N 19.403 123.743 135.105 -3.942 -0.949 -1.606 C20 BTG 4 BTG C21 C21 C 0 1 Y N N 20.757 123.521 134.916 -4.349 -0.189 -0.507 C21 BTG 5 BTG C22 C22 C 0 1 N N N 21.367 122.185 135.284 -5.696 -0.380 0.068 C22 BTG 6 BTG C2 C26 C 0 1 N N R 21.859 124.087 129.692 2.059 -1.525 0.329 C2 BTG 7 BTG C7 C28 C 0 1 N N N 22.407 122.475 131.493 -0.071 -2.592 0.841 C7 BTG 8 BTG O3 O01 O 0 1 N N N 21.666 122.556 127.880 3.790 -3.213 0.392 O3 BTG 9 BTG C3 C02 C 0 1 N N R 22.002 123.886 128.203 3.524 -1.834 0.651 C3 BTG 10 BTG C4 C03 C 0 1 N N R 21.063 124.832 127.499 4.424 -0.964 -0.233 C4 BTG 11 BTG O4 O04 O 0 1 N N N 19.744 124.578 127.926 4.212 -1.298 -1.606 O4 BTG 12 BTG C5 C05 C 0 1 N N R 21.459 126.242 127.861 4.077 0.510 -0.006 C5 BTG 13 BTG C6 C06 C 0 1 N N N 20.549 127.221 127.156 4.930 1.383 -0.929 C6 BTG 14 BTG O6 O07 O 0 1 N N N 19.462 127.542 127.995 4.692 2.761 -0.636 O6 BTG 15 BTG O5 O08 O 0 1 N N N 21.351 126.399 129.258 2.694 0.723 -0.294 O5 BTG 16 BTG C1 C09 C 0 1 N N S 22.108 125.528 130.069 1.803 -0.029 0.534 C1 BTG 17 BTG O1 O10 O 0 1 N N N 21.705 125.654 131.411 0.453 0.276 0.181 O1 BTG 18 BTG C11 C11 C 0 1 Y N N 22.223 126.753 132.129 0.030 1.548 0.405 C11 BTG 19 BTG C12 C12 C 0 1 Y N N 23.035 127.732 131.565 0.899 2.486 0.937 C12 BTG 20 BTG C14 C14 C 0 1 Y N N 23.164 128.846 133.691 -0.829 4.148 0.851 C14 BTG 21 BTG C16 C16 C 0 1 Y N N 21.887 126.830 133.470 -1.280 1.918 0.084 C16 BTG 22 BTG C18 C18 C 0 1 Y N N 19.648 125.969 134.235 -1.819 0.159 -1.599 C18 BTG 23 BTG C19 C19 C 0 1 Y N N 18.848 124.967 134.764 -2.684 -0.771 -2.143 C19 BTG 24 BTG O23 O23 O 0 1 N N N 20.842 121.119 134.870 -6.048 0.282 1.024 O23 BTG 25 BTG O24 O24 O 0 1 N N N 22.402 122.142 136.001 -6.535 -1.289 -0.467 O24 BTG 26 BTG C25 C25 C 0 1 Y N N 21.555 124.523 134.388 -3.480 0.751 0.045 C25 BTG 27 BTG N2 N27 N 0 1 N N N 22.801 123.266 130.378 1.188 -2.296 1.219 N2 BTG 28 BTG C8 C29 C 0 1 N N N 23.425 121.614 132.206 -0.966 -3.386 1.757 C8 BTG 29 BTG O7 O30 O 0 1 N N N 21.258 122.481 131.885 -0.484 -2.219 -0.236 O7 BTG 30 BTG H131 H131 H 0 0 N N N 24.135 129.536 131.911 1.148 4.509 1.577 H131 BTG 31 BTG H151 H151 H 0 0 N N N 22.093 127.921 135.300 -2.718 3.513 0.079 H151 BTG 32 BTG H201 H201 H 0 0 N N N 18.780 122.963 135.518 -4.614 -1.678 -2.036 H201 BTG 33 BTG H2 H261 H 0 1 N N N 20.836 123.814 129.990 1.848 -1.791 -0.707 H2 BTG 34 BTG HO3 H011 H 0 1 N Y N 22.259 121.962 128.325 4.701 -3.479 0.575 HO3 BTG 35 BTG H3 H021 H 0 1 N N N 23.037 124.110 127.904 3.720 -1.615 1.701 H3 BTG 36 BTG H4 H031 H 0 1 N N N 21.155 124.695 126.411 5.468 -1.137 0.029 H4 BTG 37 BTG HO4 H041 H 0 1 N Y N 19.502 123.689 127.695 4.747 -0.782 -2.223 HO4 BTG 38 BTG H5 H051 H 0 1 N N N 22.495 126.418 127.535 4.277 0.775 1.032 H5 BTG 39 BTG H61 H062 H 0 1 N N N 21.110 128.136 126.917 5.985 1.155 -0.772 H61 BTG 40 BTG H62 H061 H 0 1 N N N 20.173 126.768 126.227 4.666 1.181 -1.967 H62 BTG 41 BTG HO6 H071 H 0 1 N Y N 18.890 128.157 127.552 5.201 3.373 -1.185 HO6 BTG 42 BTG H1 H091 H 0 1 N N N 23.182 125.745 129.968 1.974 0.229 1.579 H1 BTG 43 BTG H121 H121 H 0 0 N N N 23.300 127.679 130.519 1.913 2.206 1.178 H121 BTG 44 BTG H141 H141 H 0 0 N N N 23.529 129.661 134.298 -1.160 5.160 1.031 H141 BTG 45 BTG H181 H181 H 0 0 N N N 19.215 126.921 133.965 -0.835 0.293 -2.024 H181 BTG 46 BTG H191 H191 H 0 0 N N N 17.792 125.140 134.910 -2.373 -1.362 -2.993 H191 BTG 47 BTG H1A H1 H 0 1 N N N 22.657 121.237 136.136 -7.405 -1.378 -0.056 H1A BTG 48 BTG H251 H251 H 0 0 N N N 22.610 124.348 134.238 -3.789 1.342 0.895 H251 BTG 49 BTG HN2 H271 H 0 1 N N N 23.753 123.246 130.071 1.519 -2.595 2.081 HN2 BTG 50 BTG H81 H293 H 0 1 N N N 22.938 121.081 133.036 -0.848 -4.449 1.549 H81 BTG 51 BTG H82 H291 H 0 1 N N N 23.847 120.885 131.499 -0.694 -3.187 2.794 H82 BTG 52 BTG H83 H292 H 0 1 N N N 24.231 122.250 132.601 -2.004 -3.096 1.592 H83 BTG 53 # # 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 BTG C6 C5 SING N N 1 BTG C6 O6 SING N N 2 BTG C4 C5 SING N N 3 BTG C4 O4 SING N N 4 BTG C4 C3 SING N N 5 BTG C5 O5 SING N N 6 BTG O3 C3 SING N N 7 BTG C3 C2 SING N N 8 BTG O5 C1 SING N N 9 BTG C2 C1 SING N N 10 BTG C2 N2 SING N N 11 BTG C1 O1 SING N N 12 BTG N2 C7 SING N N 13 BTG O1 C11 SING N N 14 BTG C7 O7 DOUB N N 15 BTG C7 C8 SING N N 16 BTG C12 C11 DOUB Y N 17 BTG C12 C13 SING Y N 18 BTG C11 C16 SING Y N 19 BTG C13 C14 DOUB Y N 20 BTG C16 C17 SING N N 21 BTG C16 C15 DOUB Y N 22 BTG C14 C15 SING Y N 23 BTG C17 C18 DOUB Y N 24 BTG C17 C25 SING Y N 25 BTG C18 C19 SING Y N 26 BTG C25 C21 DOUB Y N 27 BTG C19 C20 DOUB Y N 28 BTG O23 C22 DOUB N N 29 BTG C21 C20 SING Y N 30 BTG C21 C22 SING N N 31 BTG C22 O24 SING N N 32 BTG C13 H131 SING N N 33 BTG C15 H151 SING N N 34 BTG C20 H201 SING N N 35 BTG C2 H2 SING N N 36 BTG O3 HO3 SING N N 37 BTG C3 H3 SING N N 38 BTG C4 H4 SING N N 39 BTG O4 HO4 SING N N 40 BTG C5 H5 SING N N 41 BTG C6 H61 SING N N 42 BTG C6 H62 SING N N 43 BTG O6 HO6 SING N N 44 BTG C1 H1 SING N N 45 BTG C12 H121 SING N N 46 BTG C14 H141 SING N N 47 BTG C18 H181 SING N N 48 BTG C19 H191 SING N N 49 BTG O24 H1A SING N N 50 BTG C25 H251 SING N N 51 BTG N2 HN2 SING N N 52 BTG C8 H81 SING N N 53 BTG C8 H82 SING N N 54 BTG C8 H83 SING N N 55 # # 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 BTG SMILES ACDLabs 12.01 "c3ccc(c1cccc(C(O)=O)c1)c(OC2C(NC(=O)C)C(O)C(C(O2)CO)O)c3" BTG InChI InChI 1.03 "InChI=1S/C21H23NO8/c1-11(24)22-17-19(26)18(25)16(10-23)30-21(17)29-15-8-3-2-7-14(15)12-5-4-6-13(9-12)20(27)28/h2-9,16-19,21,23,25-26H,10H2,1H3,(H,22,24)(H,27,28)/t16-,17-,18+,19-,21-/m1/s1" BTG InChIKey InChI 1.03 FLXAKMSHXBTMLT-GQUPQBGVSA-N BTG SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3cccc(c3)C(O)=O" BTG SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccccc2c3cccc(c3)C(O)=O" BTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc2c3cccc(c3)C(=O)O)CO)O)O" BTG SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cccc(c3)C(=O)O)CO)O)O" # # 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 BTG "SYSTEMATIC NAME" ACDLabs 12.01 "2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic acid" BTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]benzoic acid" # _pdbx_chem_comp_related.comp_id BTG _pdbx_chem_comp_related.related_comp_id NGA _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 BTG C3 NGA C3 "Carbohydrate core" 2 BTG C4 NGA C4 "Carbohydrate core" 3 BTG C5 NGA C5 "Carbohydrate core" 4 BTG C6 NGA C6 "Carbohydrate core" 5 BTG C1 NGA C1 "Carbohydrate core" 6 BTG C2 NGA C2 "Carbohydrate core" 7 BTG C7 NGA C7 "Carbohydrate core" 8 BTG C8 NGA C8 "Carbohydrate core" 9 BTG N2 NGA N2 "Carbohydrate core" 10 BTG O3 NGA O3 "Carbohydrate core" 11 BTG O4 NGA O4 "Carbohydrate core" 12 BTG O6 NGA O6 "Carbohydrate core" 13 BTG O5 NGA O5 "Carbohydrate core" 14 BTG O1 NGA O1 "Carbohydrate core" 15 BTG O7 NGA O7 "Carbohydrate core" 16 BTG HO3 NGA HO3 "Carbohydrate core" 17 BTG H3 NGA H3 "Carbohydrate core" 18 BTG H4 NGA H4 "Carbohydrate core" 19 BTG HO4 NGA HO4 "Carbohydrate core" 20 BTG H5 NGA H5 "Carbohydrate core" 21 BTG H62 NGA H62 "Carbohydrate core" 22 BTG H61 NGA H61 "Carbohydrate core" 23 BTG HO6 NGA HO6 "Carbohydrate core" 24 BTG H1 NGA H1 "Carbohydrate core" 25 BTG H2 NGA H2 "Carbohydrate core" 26 BTG HN2 NGA HN2 "Carbohydrate core" 27 BTG H82 NGA H82 "Carbohydrate core" 28 BTG H83 NGA H83 "Carbohydrate core" 29 BTG H81 NGA H81 "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 BTG "CARBOHYDRATE ISOMER" D PDB ? BTG "CARBOHYDRATE RING" pyranose PDB ? BTG "CARBOHYDRATE ANOMER" beta PDB ? BTG "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 BTG "Create component" 2017-08-24 RCSB BTG "Initial release" 2018-02-28 RCSB BTG "Other modification" 2020-07-03 RCSB BTG "Modify parent residue" 2020-07-17 RCSB BTG "Modify name" 2020-07-17 RCSB BTG "Modify synonyms" 2020-07-17 RCSB BTG "Modify internal type" 2020-07-17 RCSB BTG "Modify linking type" 2020-07-17 RCSB BTG "Modify atom id" 2020-07-17 RCSB BTG "Modify component atom id" 2020-07-17 RCSB BTG "Modify leaving atom flag" 2020-07-17 RCSB ##