data_KY1 # _chem_comp.id KY1 _chem_comp.name "4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-10 _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 193.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KY1 _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 2CH2 _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.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 KY1 CA CA C 0 1 N N N -30.627 14.041 16.422 -2.462 0.601 -0.031 CA KY1 1 KY1 CB CB C 0 1 N N N -31.015 13.665 17.824 -1.220 -0.291 0.008 CB KY1 2 KY1 CG CG C 0 1 Y N N -30.495 9.933 18.894 2.501 0.742 0.037 CG KY1 3 KY1 CD1 CD1 C 0 1 Y N N -31.281 8.822 19.257 3.752 0.138 0.060 CD1 KY1 4 KY1 CE1 CE1 C 0 1 Y N N -32.681 8.908 19.273 3.857 -1.237 0.018 CE1 KY1 5 KY1 CZ CZ C 0 1 Y N N -33.329 10.091 18.947 2.719 -2.028 -0.047 CZ KY1 6 KY1 CE2 CE2 C 0 1 Y N N -32.554 11.191 18.588 1.470 -1.450 -0.071 CE2 KY1 7 KY1 CD2 CD2 C 0 1 Y N N -31.152 11.141 18.559 1.345 -0.056 -0.023 CD2 KY1 8 KY1 C C C 0 1 N N N -31.000 12.912 15.492 -3.699 -0.258 0.024 C KY1 9 KY1 O O O 0 1 N N N -31.940 13.057 14.688 -3.598 -1.460 0.088 O KY1 10 KY1 OXT OXT O 0 1 N N N -30.349 11.846 15.539 -4.914 0.313 0.001 OXT KY1 11 KY1 C1 C1 C 0 1 N N N -30.351 12.369 18.184 0.017 0.568 -0.047 C1 KY1 12 KY1 O2 O2 O 0 1 N N N -29.125 12.296 18.157 -0.084 1.775 -0.111 O2 KY1 13 KY1 N1 N1 N 0 1 N N N -29.130 9.831 18.889 2.394 2.124 0.079 N1 KY1 14 KY1 HAC1 1HAC H 0 0 N N N -29.543 14.222 16.371 -2.451 1.277 0.823 HAC1 KY1 15 KY1 HAC2 2HAC H 0 0 N N N -31.158 14.957 16.124 -2.463 1.182 -0.954 HAC2 KY1 16 KY1 HBC1 1HBC H 0 0 N N N -32.107 13.553 17.890 -1.231 -0.967 -0.847 HBC1 KY1 17 KY1 HBC2 2HBC H 0 0 N N N -30.691 14.452 18.521 -1.218 -0.872 0.930 HBC2 KY1 18 KY1 HD1 HD1 H 0 1 N N N -30.800 7.893 19.526 4.644 0.745 0.111 HD1 KY1 19 KY1 HE1 HE1 H 0 1 N N N -33.264 8.040 19.543 4.831 -1.702 0.036 HE1 KY1 20 KY1 HZ HZ H 0 1 N N N -34.407 10.157 18.971 2.813 -3.103 -0.080 HZ KY1 21 KY1 HE2 HE2 H 0 1 N N N -33.049 12.114 18.323 0.588 -2.071 -0.122 HE2 KY1 22 KY1 HXT HXT H 0 1 N N N -30.692 11.236 14.896 -5.708 -0.238 0.037 HXT KY1 23 KY1 H1N1 1H1N H 0 0 N N N -28.735 10.620 19.359 3.186 2.669 0.207 H1N1 KY1 24 KY1 H1N2 2H1N H 0 0 N N N -28.801 9.806 17.945 1.527 2.547 -0.024 H1N2 KY1 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 KY1 CA CB SING N N 1 KY1 CA C SING N N 2 KY1 CA HAC1 SING N N 3 KY1 CA HAC2 SING N N 4 KY1 CB C1 SING N N 5 KY1 CB HBC1 SING N N 6 KY1 CB HBC2 SING N N 7 KY1 CG CD1 DOUB Y N 8 KY1 CG CD2 SING Y N 9 KY1 CG N1 SING N N 10 KY1 CD1 CE1 SING Y N 11 KY1 CD1 HD1 SING N N 12 KY1 CE1 CZ DOUB Y N 13 KY1 CE1 HE1 SING N N 14 KY1 CZ CE2 SING Y N 15 KY1 CZ HZ SING N N 16 KY1 CE2 CD2 DOUB Y N 17 KY1 CE2 HE2 SING N N 18 KY1 CD2 C1 SING N N 19 KY1 C O DOUB N N 20 KY1 C OXT SING N N 21 KY1 OXT HXT SING N N 22 KY1 C1 O2 DOUB N N 23 KY1 N1 H1N1 SING N N 24 KY1 N1 H1N2 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 KY1 SMILES ACDLabs 10.04 "O=C(c1ccccc1N)CCC(=O)O" KY1 SMILES_CANONICAL CACTVS 3.341 "Nc1ccccc1C(=O)CCC(O)=O" KY1 SMILES CACTVS 3.341 "Nc1ccccc1C(=O)CCC(O)=O" KY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)CCC(=O)O)N" KY1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)CCC(=O)O)N" KY1 InChI InChI 1.03 "InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)" KY1 InChIKey InChI 1.03 BIASMBPERGWEBX-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 KY1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-aminophenyl)-4-oxobutanoic acid" KY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminophenyl)-4-oxo-butanoic 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 KY1 "Create component" 2006-03-10 EBI KY1 "Modify descriptor" 2011-06-04 RCSB #