data_AHC # _chem_comp.id AHC _chem_comp.name "4-AMINOHYDROCINNAMIC 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 1999-07-08 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AY1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AHC CA CA C 0 1 N N N 103.363 46.448 11.704 0.001 0.512 -1.830 CA AHC 1 AHC C C C 0 1 N N N 102.886 47.149 12.962 0.000 0.176 -3.299 C AHC 2 AHC OT1 OT1 O 0 1 N N N 103.340 46.770 14.056 -0.003 -0.978 -3.655 OT1 AHC 3 AHC OT2 OT2 O 0 1 N N N 102.059 48.082 12.867 0.004 1.159 -4.212 OT2 AHC 4 AHC CB CB C 0 1 N N N 102.229 46.093 10.744 -0.002 -0.780 -1.011 CB AHC 5 AHC CG CG C 0 1 Y N N 101.344 44.973 11.226 -0.001 -0.443 0.457 CG AHC 6 AHC CD1 CD1 C 0 1 Y N N 101.543 43.668 10.784 -1.199 -0.285 1.130 CD1 AHC 7 AHC CD2 CD2 C 0 1 Y N N 100.299 45.224 12.101 1.197 -0.294 1.129 CD2 AHC 8 AHC CE1 CE1 C 0 1 Y N N 100.710 42.634 11.212 -1.202 0.022 2.476 CE1 AHC 9 AHC CE2 CE2 C 0 1 Y N N 99.469 44.196 12.530 1.202 0.019 2.474 CE2 AHC 10 AHC CZ CZ C 0 1 Y N N 99.664 42.891 12.089 0.000 0.174 3.154 CZ AHC 11 AHC NH NH N 0 1 N N N 98.769 41.792 12.558 0.001 0.486 4.516 NH AHC 12 AHC HA1 1HA H 0 1 N N N 104.145 47.050 11.187 -0.886 1.097 -1.590 HA1 AHC 13 AHC HA2 2HA H 0 1 N N N 103.964 45.544 11.957 0.893 1.091 -1.590 HA2 AHC 14 AHC HO2 HO2 H 0 1 N N N 101.760 48.521 13.654 0.003 0.944 -5.155 HO2 AHC 15 AHC HB1 1HB H 0 1 N N N 101.621 46.996 10.505 0.885 -1.365 -1.251 HB1 AHC 16 AHC HB2 2HB H 0 1 N N N 102.632 45.863 9.730 -0.894 -1.358 -1.251 HB2 AHC 17 AHC HD1 HD1 H 0 1 N N N 102.369 43.450 10.087 -2.134 -0.403 0.602 HD1 AHC 18 AHC HD2 HD2 H 0 1 N N N 100.126 46.252 12.459 2.131 -0.418 0.601 HD2 AHC 19 AHC HE1 HE1 H 0 1 N N N 100.879 41.604 10.854 -2.137 0.145 3.000 HE1 AHC 20 AHC HE2 HE2 H 0 1 N N N 98.645 44.418 13.229 2.139 0.137 2.999 HE2 AHC 21 AHC HNH1 1HNH H 0 0 N N N 98.000 41.980 13.202 0.842 0.591 4.988 HNH1 AHC 22 AHC HNH2 2HNH H 0 0 N N N 99.351 41.060 12.964 -0.837 0.602 4.987 HNH2 AHC 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 AHC CA C SING N N 1 AHC CA CB SING N N 2 AHC CA HA1 SING N N 3 AHC CA HA2 SING N N 4 AHC C OT1 DOUB N N 5 AHC C OT2 SING N N 6 AHC OT2 HO2 SING N N 7 AHC CB CG SING N N 8 AHC CB HB1 SING N N 9 AHC CB HB2 SING N N 10 AHC CG CD1 DOUB Y N 11 AHC CG CD2 SING Y N 12 AHC CD1 CE1 SING Y N 13 AHC CD1 HD1 SING N N 14 AHC CD2 CE2 DOUB Y N 15 AHC CD2 HD2 SING N N 16 AHC CE1 CZ DOUB Y N 17 AHC CE1 HE1 SING N N 18 AHC CE2 CZ SING Y N 19 AHC CE2 HE2 SING N N 20 AHC CZ NH SING N N 21 AHC NH HNH1 SING N N 22 AHC NH HNH2 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 AHC SMILES ACDLabs 10.04 "O=C(O)CCc1ccc(N)cc1" AHC SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(CCC(O)=O)cc1" AHC SMILES CACTVS 3.341 "Nc1ccc(CCC(O)=O)cc1" AHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC(=O)O)N" AHC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC(=O)O)N" AHC InChI InChI 1.03 "InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)" AHC InChIKey InChI 1.03 WXOHKMNWMKZMND-UHFFFAOYSA-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 AHC "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-aminophenyl)propanoic acid" AHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-aminophenyl)propanoic 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 AHC "Create component" 1999-07-08 PDBJ AHC "Modify descriptor" 2011-06-04 RCSB #