data_HVG # _chem_comp.id HVG _chem_comp.name "4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-3,4-Dicarboxyphenylglycine (DCPG)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 239.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVG _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 6E5V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 HVG C7 C1 C 0 1 N N N 5.162 -35.433 -9.893 2.801 1.102 0.393 C7 HVG 1 HVG C6 C2 C 0 1 Y N N 7.032 -37.159 -13.295 -1.268 0.181 -0.456 C6 HVG 2 HVG C1 C3 C 0 1 Y N N 6.324 -37.287 -10.991 0.419 1.781 0.140 C1 HVG 3 HVG C5 C4 C 0 1 Y N N 5.890 -35.291 -12.275 1.014 -0.536 -0.226 C5 HVG 4 HVG C4 C5 C 0 1 Y N N 5.797 -36.000 -11.077 1.388 0.781 0.098 C4 HVG 5 HVG C3 C6 C 0 1 Y N N 6.507 -35.872 -13.383 -0.320 -0.825 -0.502 C3 HVG 6 HVG C2 C7 C 0 1 Y N N 6.940 -37.866 -12.099 -0.900 1.476 -0.137 C2 HVG 7 HVG C8 C8 C 0 1 N N N 5.350 -33.944 -12.411 2.032 -1.608 -0.275 C8 HVG 8 HVG C9 C9 C 0 1 N N N 8.716 -38.838 -14.063 -3.477 -0.273 0.528 C9 HVG 9 HVG C10 C10 C 0 1 N N S 7.691 -37.783 -14.476 -2.709 -0.135 -0.761 C10 HVG 10 HVG N11 N1 N 0 1 N N N 6.732 -38.430 -15.388 -3.289 0.951 -1.563 N11 HVG 11 HVG O12 O1 O 0 1 N N N 4.142 -34.738 -9.889 3.397 0.486 1.254 O12 HVG 12 HVG O13 O2 O 0 1 N N N 5.816 -32.927 -11.889 1.655 -2.887 -0.463 O13 HVG 13 HVG O14 O3 O 0 1 N N N 8.971 -39.850 -14.703 -4.153 0.645 0.930 O14 HVG 14 HVG O15 O4 O 0 1 N N N 5.823 -35.758 -8.749 3.429 2.074 -0.297 O15 HVG 15 HVG O16 O5 O 0 1 N N N 4.243 -33.921 -13.202 3.208 -1.334 -0.146 O16 HVG 16 HVG O17 O6 O 0 1 N N N 9.337 -38.547 -12.886 -3.411 -1.415 1.230 O17 HVG 17 HVG H1 H1 H 0 1 N N N 6.255 -37.837 -10.064 0.699 2.794 0.389 H1 HVG 18 HVG H2 H2 H 0 1 N N N 6.578 -35.323 -14.310 -0.614 -1.833 -0.752 H2 HVG 19 HVG H3 H3 H 0 1 N N N 7.346 -38.864 -12.030 -1.649 2.253 -0.104 H3 HVG 20 HVG H4 H4 H 0 1 N N N 8.223 -36.996 -15.030 -2.766 -1.069 -1.320 H4 HVG 21 HVG H5 H5 H 0 1 N N N 6.045 -37.763 -15.678 -3.248 1.828 -1.067 H5 HVG 22 HVG H6 H6 H 0 1 N N N 7.218 -38.778 -16.190 -2.833 1.021 -2.460 H6 HVG 23 HVG H8 H8 H 0 1 N N N 5.287 -32.176 -12.131 2.356 -3.553 -0.487 H8 HVG 24 HVG H9 H9 H 0 1 N N N 5.376 -35.373 -8.004 4.354 2.245 -0.072 H9 HVG 25 HVG H10 H10 H 0 1 N N N 9.959 -39.234 -12.678 -3.921 -1.456 2.050 H10 HVG 26 # # 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 HVG N11 C10 SING N N 1 HVG O14 C9 DOUB N N 2 HVG C10 C9 SING N N 3 HVG C10 C6 SING N N 4 HVG C9 O17 SING N N 5 HVG C3 C6 DOUB Y N 6 HVG C3 C5 SING Y N 7 HVG C6 C2 SING Y N 8 HVG O16 C8 DOUB N N 9 HVG C8 C5 SING N N 10 HVG C8 O13 SING N N 11 HVG C5 C4 DOUB Y N 12 HVG C2 C1 DOUB Y N 13 HVG C4 C1 SING Y N 14 HVG C4 C7 SING N N 15 HVG C7 O12 DOUB N N 16 HVG C7 O15 SING N N 17 HVG C1 H1 SING N N 18 HVG C3 H2 SING N N 19 HVG C2 H3 SING N N 20 HVG C10 H4 SING N N 21 HVG N11 H5 SING N N 22 HVG N11 H6 SING N N 23 HVG O13 H8 SING N N 24 HVG O15 H9 SING N N 25 HVG O17 H10 SING N N 26 # # 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 HVG SMILES ACDLabs 12.01 "C(=O)(O)c1ccc(cc1C(O)=O)C(C(O)=O)N" HVG InChI InChI 1.03 "InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1" HVG InChIKey InChI 1.03 IJVMOGKBEVRBPP-ZETCQYMHSA-N HVG SMILES_CANONICAL CACTVS 3.385 "N[C@H](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O" HVG SMILES CACTVS 3.385 "N[CH](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O" HVG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[C@@H](C(=O)O)N)C(=O)O)C(=O)O" HVG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(C(=O)O)N)C(=O)O)C(=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 HVG "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid" HVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]phthalic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVG "Create component" 2018-07-24 RCSB HVG "Initial release" 2018-11-07 RCSB HVG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HVG _pdbx_chem_comp_synonyms.name "(S)-3,4-Dicarboxyphenylglycine (DCPG)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##