data_02V # _chem_comp.id 02V _chem_comp.name "(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 197.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 02V _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3S04 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 02V N N N 0 1 N N N Y Y N 7.393 -15.936 49.893 -2.205 -1.352 0.449 N 02V 1 02V C1 C1 C 0 1 N N N N N N 7.429 -17.132 49.017 -3.408 -1.393 1.291 C1 02V 2 02V CA CA C 0 1 N N S Y N N 7.275 -14.555 49.392 -1.560 -0.034 0.516 CA 02V 3 02V C19 C19 C 0 1 Y N N N N N 8.073 -14.365 48.090 -0.096 -0.174 0.190 C19 02V 4 02V C20 C20 C 0 1 Y N N N N N 7.375 -14.097 46.922 0.307 -1.028 -0.820 C20 02V 5 02V C21 C21 C 0 1 Y N N N N N 9.465 -14.449 48.042 0.842 0.555 0.898 C21 02V 6 02V C22 C22 C 0 1 Y N N N N N 8.012 -13.917 45.709 1.650 -1.161 -1.122 C22 02V 7 02V C23 C23 C 0 1 Y N N N N N 10.127 -14.264 46.824 2.188 0.428 0.599 C23 02V 8 02V C24 C24 C 0 1 Y N N N N N 9.405 -13.992 45.653 2.595 -0.437 -0.414 C24 02V 9 02V C C C 0 1 N N N Y N Y 5.802 -14.236 49.096 -2.209 0.895 -0.477 C 02V 10 02V O O O 0 1 N N N Y N Y 4.982 -15.138 48.902 -3.117 0.499 -1.171 O 02V 11 02V O2 O2 O 0 1 N N N N N N 11.357 -14.345 46.797 3.112 1.145 1.294 O2 02V 12 02V H17 H17 H 0 1 N N N N N N 7.521 -18.037 49.635 -3.133 -1.191 2.327 H17 02V 13 02V H17A H17A H 0 0 N N N N N N 6.501 -17.183 48.428 -4.117 -0.639 0.950 H17A 02V 14 02V H17B H17B H 0 0 N N N N N N 8.291 -17.063 48.338 -3.866 -2.380 1.223 H17B 02V 15 02V HA H18 H 0 1 N N N Y N N 7.674 -13.884 50.166 -1.671 0.374 1.521 H18 02V 16 02V H20 H20 H 0 1 N N N N N N 6.298 -14.027 46.962 -0.428 -1.593 -1.373 H20 02V 17 02V H21 H21 H 0 1 N N N N N N 10.028 -14.656 48.940 0.524 1.225 1.683 H21 02V 18 02V HO81 HO81 H 0 0 N N N N N N 11.665 -14.198 45.910 3.447 0.696 2.082 HO81 02V 19 02V H H2 H 0 1 N Y N Y Y N 6.592 -16.068 50.476 -1.560 -2.084 0.704 H2 02V 20 02V H1 H1 H 0 1 N Y N N N N 7.439 -13.721 44.815 1.962 -1.829 -1.911 H1 02V 21 02V OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.780 2.161 -0.592 OXT 02V 22 02V HXT HXT H 0 1 N Y N Y N Y ? ? ? -2.227 2.719 -1.243 HXT 02V 23 02V O1 O1 O 0 1 N Y N N N N ? ? ? 3.915 -0.566 -0.710 O1 02V 24 02V H3 H3 H 0 1 N Y N N N N ? ? ? 4.231 0.055 -1.380 H3 02V 25 # 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 02V N C1 SING N N 1 02V N CA SING N N 2 02V CA C19 SING N N 3 02V CA C SING N N 4 02V C19 C20 DOUB Y N 5 02V C19 C21 SING Y N 6 02V C20 C22 SING Y N 7 02V C21 C23 DOUB Y N 8 02V C22 C24 DOUB Y N 9 02V C23 C24 SING Y N 10 02V C23 O2 SING N N 11 02V C O DOUB N N 12 02V C1 H17 SING N N 13 02V C1 H17A SING N N 14 02V C1 H17B SING N N 15 02V CA HA SING N N 16 02V C20 H20 SING N N 17 02V C21 H21 SING N N 18 02V O2 HO81 SING N N 19 02V N H SING N N 20 02V C22 H1 SING N N 21 02V C OXT SING N N 22 02V OXT HXT SING N N 23 02V C24 O1 SING N N 24 02V O1 H3 SING N N 25 # 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 02V SMILES ACDLabs 12.01 "O=C(O)C(c1cc(O)c(O)cc1)NC" 02V InChI InChI 1.03 "InChI=1S/C9H11NO4/c1-10-8(9(13)14)5-2-3-6(11)7(12)4-5/h2-4,8,10-12H,1H3,(H,13,14)/t8-/m0/s1" 02V InChIKey InChI 1.03 PGFNASLHURMLBI-QMMMGPOBSA-N 02V SMILES_CANONICAL CACTVS 3.370 "CN[C@H](C(O)=O)c1ccc(O)c(O)c1" 02V SMILES CACTVS 3.370 "CN[CH](C(O)=O)c1ccc(O)c(O)c1" 02V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN[C@@H](c1ccc(c(c1)O)O)C(=O)O" 02V SMILES "OpenEye OEToolkits" 1.7.2 "CNC(c1ccc(c(c1)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 02V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid" 02V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-[3,4-bis(oxidanyl)phenyl]-2-(methylamino)ethanoic 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 02V "Create component" 2011-06-10 RCSB 02V "Modify linking type" 2013-03-12 RCSB 02V "Modify backbone" 2023-11-03 PDBE #