data_V9C # _chem_comp.id V9C _chem_comp.name "2-phenylethylcarbamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-09 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V9C _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 5MT6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 V9C CG C1 C 0 1 Y N N N N N -10.215 6.863 -48.567 -2.135 1.197 -0.233 CG V9C 1 V9C CD1 C2 C 0 1 Y N N N N N -10.507 8.228 -48.702 -1.502 -0.001 -0.508 CD1 V9C 2 V9C CD2 C3 C 0 1 Y N N N N N -10.303 6.252 -47.306 -3.403 1.198 0.319 CD2 V9C 3 V9C CE1 C4 C 0 1 Y N N N N N -10.880 8.981 -47.582 -2.136 -1.197 -0.231 CE1 V9C 4 V9C CE2 C5 C 0 1 Y N N N N N -10.675 7.010 -46.179 -4.039 0.001 0.590 CE2 V9C 5 V9C CZ C6 C 0 1 Y N N N N N -10.966 8.381 -46.321 -3.403 -1.197 0.321 CZ V9C 6 V9C C10 C7 C 0 1 N N N N N N -10.460 8.885 -50.066 -0.121 -0.001 -1.111 C10 V9C 7 V9C C11 C8 C 0 1 N N N N N N -11.616 8.390 -50.932 0.924 -0.000 0.008 C11 V9C 8 V9C N1 N1 N 0 1 N N N N N N -12.983 8.459 -50.383 2.266 -0.001 -0.578 N1 V9C 9 V9C C2 C9 C 0 1 N N N Y Y Y -13.723 7.434 -49.925 3.351 0.000 0.223 C2 V9C 10 V9C O3 O1 O 0 1 N N N Y Y Y -13.096 6.373 -49.870 3.214 0.001 1.430 O3 V9C 11 V9C O1 O2 O 0 1 N Y N Y Y Y -15.243 7.416 -49.653 4.585 -0.001 -0.315 O1 V9C 12 V9C H1 H1 H 0 1 N N N N N N -9.923 6.284 -49.430 -1.638 2.132 -0.446 H1 V9C 13 V9C H2 H2 H 0 1 N N N N N N -10.085 5.200 -47.200 -3.896 2.133 0.538 H2 V9C 14 V9C H3 H3 H 0 1 N N N N N N -11.103 10.032 -47.692 -1.641 -2.133 -0.447 H3 V9C 15 V9C H4 H4 H 0 1 N N N N N N -10.737 6.541 -45.208 -5.029 0.001 1.022 H4 V9C 16 V9C H5 H5 H 0 1 N N N N N N -11.254 8.966 -45.460 -3.898 -2.132 0.537 H5 V9C 17 V9C H6 H6 H 0 1 N N N N N N -9.507 8.636 -50.556 0.007 -0.892 -1.726 H6 V9C 18 V9C H7 H7 H 0 1 N N N N N N -10.537 9.976 -49.946 0.007 0.888 -1.728 H7 V9C 19 V9C H8 H8 H 0 1 N N N N N N -11.415 7.335 -51.172 0.796 0.891 0.623 H8 V9C 20 V9C H9 H9 H 0 1 N N N N N N -11.607 8.984 -51.857 0.796 -0.889 0.625 H9 V9C 21 V9C H10 H10 H 0 1 N N N N N N -13.405 9.365 -50.348 2.375 -0.002 -1.542 H10 V9C 22 V9C H11 H11 H 0 1 N Y N Y Y Y -15.521 6.527 -49.465 5.332 0.000 0.299 H11 V9C 23 # 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 V9C C11 N1 SING N N 1 V9C C11 C10 SING N N 2 V9C N1 C2 SING N N 3 V9C C10 CD1 SING N N 4 V9C C2 O3 DOUB N N 5 V9C CD1 CG DOUB Y N 6 V9C CD1 CE1 SING Y N 7 V9C CG CD2 SING Y N 8 V9C CE1 CZ DOUB Y N 9 V9C CD2 CE2 DOUB Y N 10 V9C CZ CE2 SING Y N 11 V9C C2 O1 SING N N 12 V9C CG H1 SING N N 13 V9C CD2 H2 SING N N 14 V9C CE1 H3 SING N N 15 V9C CE2 H4 SING N N 16 V9C CZ H5 SING N N 17 V9C C10 H6 SING N N 18 V9C C10 H7 SING N N 19 V9C C11 H8 SING N N 20 V9C C11 H9 SING N N 21 V9C N1 H10 SING N N 22 V9C O1 H11 SING N N 23 # 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 V9C InChI InChI 1.03 "InChI=1S/C9H11NO2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)" V9C InChIKey InChI 1.03 FQCDZURCBARRDO-UHFFFAOYSA-N V9C SMILES_CANONICAL CACTVS 3.385 "OC(=O)NCCc1ccccc1" V9C SMILES CACTVS 3.385 "OC(=O)NCCc1ccccc1" V9C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=O)O" V9C SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=O)O" # _pdbx_chem_comp_identifier.comp_id V9C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-phenylethylcarbamic 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 V9C "Create component" 2017-01-09 EBI V9C "Initial release" 2017-11-15 RCSB V9C "Modify backbone" 2023-11-03 PDBE #