data_3GV # _chem_comp.id 3GV _chem_comp.name "(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2009-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 221.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GV _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 3GVB _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 3GV O13 O13 O 0 1 N N N 10.674 45.891 27.604 0.209 -2.036 -1.367 O13 3GV 1 3GV C9 C9 C 0 1 N N N 11.609 45.693 26.843 -0.432 -1.187 -0.784 C9 3GV 2 3GV C10 C10 C 0 1 N N N 11.686 46.217 25.435 -1.935 -1.199 -0.616 C10 3GV 3 3GV N8 N8 N 0 1 N N N 12.702 44.988 27.087 0.091 -0.101 -0.189 N8 3GV 4 3GV C12 C12 C 0 1 N N N 13.611 44.774 25.969 -0.955 0.731 0.417 C12 3GV 5 3GV C11 C11 C 0 1 N N S 12.797 45.370 24.816 -2.199 -0.180 0.516 C11 3GV 6 3GV C14 C14 C 0 1 N N N 12.200 44.265 23.987 -3.462 0.600 0.257 C14 3GV 7 3GV O15 O15 O 0 1 N N N 11.003 43.946 24.165 -4.640 -0.039 0.177 O15 3GV 8 3GV O16 O16 O 0 1 N N N 12.924 43.694 23.139 -3.415 1.799 0.121 O16 3GV 9 3GV C4 C4 C 0 1 Y N N 12.985 44.474 28.367 1.459 0.199 -0.152 C4 3GV 10 3GV C5 C5 C 0 1 Y N N 12.981 43.101 28.606 2.248 -0.268 0.897 C5 3GV 11 3GV O7 O7 O 0 1 N N N 12.705 42.221 27.604 1.693 -1.016 1.887 O7 3GV 12 3GV C6 C6 C 0 1 Y N N 13.268 42.610 29.879 3.601 0.031 0.928 C6 3GV 13 3GV C1 C1 C 0 1 Y N N 13.554 43.488 30.924 4.165 0.791 -0.080 C1 3GV 14 3GV C2 C2 C 0 1 Y N N 13.559 44.862 30.690 3.382 1.255 -1.120 C2 3GV 15 3GV C3 C3 C 0 1 Y N N 13.276 45.352 29.415 2.033 0.957 -1.162 C3 3GV 16 3GV H10 H10 H 0 1 N N N 10.733 46.091 24.901 -2.424 -0.881 -1.537 H10 3GV 17 3GV H10A H10A H 0 0 N N N 11.889 47.297 25.387 -2.279 -2.192 -0.326 H10A 3GV 18 3GV H12 H12 H 0 1 N N N 14.576 45.283 26.109 -0.649 1.057 1.411 H12 3GV 19 3GV H12A H12A H 0 0 N N N 13.903 43.724 25.820 -1.165 1.594 -0.214 H12A 3GV 20 3GV H11 H11 H 0 1 N N N 13.435 45.983 24.162 -2.240 -0.676 1.486 H11 3GV 21 3GV HO15 HO15 H 0 0 N N N 10.772 43.239 23.574 -5.423 0.504 0.010 HO15 3GV 22 3GV HO7 HO7 H 0 1 N N N 12.641 42.689 26.780 1.705 -1.968 1.715 HO7 3GV 23 3GV H6 H6 H 0 1 N N N 13.269 41.545 30.057 4.215 -0.330 1.740 H6 3GV 24 3GV H1 H1 H 0 1 N N N 13.771 43.105 31.910 5.219 1.023 -0.054 H1 3GV 25 3GV H2 H2 H 0 1 N N N 13.782 45.547 31.495 3.826 1.849 -1.905 H2 3GV 26 3GV H3 H3 H 0 1 N N N 13.282 46.417 29.236 1.425 1.317 -1.979 H3 3GV 27 # 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 3GV C9 O13 DOUB N N 1 3GV C10 C9 SING N N 2 3GV C9 N8 SING N N 3 3GV C11 C10 SING N N 4 3GV C10 H10 SING N N 5 3GV C10 H10A SING N N 6 3GV C12 N8 SING N N 7 3GV N8 C4 SING N N 8 3GV C11 C12 SING N N 9 3GV C12 H12 SING N N 10 3GV C12 H12A SING N N 11 3GV C14 C11 SING N N 12 3GV C11 H11 SING N N 13 3GV O16 C14 DOUB N N 14 3GV C14 O15 SING N N 15 3GV O15 HO15 SING N N 16 3GV C4 C5 DOUB Y N 17 3GV C4 C3 SING Y N 18 3GV O7 C5 SING N N 19 3GV C5 C6 SING Y N 20 3GV O7 HO7 SING N N 21 3GV C6 C1 DOUB Y N 22 3GV C6 H6 SING N N 23 3GV C2 C1 SING Y N 24 3GV C1 H1 SING N N 25 3GV C3 C2 DOUB Y N 26 3GV C2 H2 SING N N 27 3GV C3 H3 SING N N 28 # 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 3GV SMILES ACDLabs 10.04 "O=C2N(c1c(O)cccc1)CC(C(=O)O)C2" 3GV SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1CN(C(=O)C1)c2ccccc2O" 3GV SMILES CACTVS 3.341 "OC(=O)[CH]1CN(C(=O)C1)c2ccccc2O" 3GV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N2C[C@H](CC2=O)C(=O)O)O" 3GV SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N2CC(CC2=O)C(=O)O)O" 3GV InChI InChI 1.03 "InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1" 3GV InChIKey InChI 1.03 FPQOSKXLHCTVED-ZETCQYMHSA-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 3GV "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid" 3GV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-1-(2-hydroxyphenyl)-5-oxo-pyrrolidine-3-carboxylic 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 3GV "Create component" 2009-04-02 RCSB 3GV "Modify aromatic_flag" 2011-06-04 RCSB 3GV "Modify descriptor" 2011-06-04 RCSB #