data_BYA # _chem_comp.id BYA _chem_comp.name "N-(phenylcarbonyl)-beta-alanine" _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 2008-12-11 _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 BYA _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 3FGD _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 BYA C2 C2 C 0 1 N N N -10.876 38.545 6.239 -4.142 0.239 0.001 C2 BYA 1 BYA C4 C4 C 0 1 N N N -11.162 39.952 5.877 -2.735 0.778 0.001 C4 BYA 2 BYA C5 C5 C 0 1 N N N -9.962 40.569 5.090 -1.742 -0.387 0.001 C5 BYA 3 BYA N6 N6 N 0 1 N N N -9.880 40.062 3.726 -0.374 0.137 0.001 N6 BYA 4 BYA C7 C7 C 0 1 N N N -8.959 39.169 3.294 0.672 -0.712 0.001 C7 BYA 5 BYA C9 C9 C 0 1 Y N N -8.927 38.844 1.803 2.053 -0.184 0.001 C9 BYA 6 BYA C14 C14 C 0 1 Y N N -8.475 37.620 1.331 3.139 -1.060 0.001 C14 BYA 7 BYA C13 C13 C 0 1 Y N N -8.442 37.324 -0.033 4.425 -0.560 0.000 C13 BYA 8 BYA C12 C12 C 0 1 Y N N -8.874 38.298 -0.935 4.639 0.807 0.000 C12 BYA 9 BYA C11 C11 C 0 1 Y N N -9.339 39.528 -0.469 3.567 1.681 0.001 C11 BYA 10 BYA C10 C10 C 0 1 Y N N -9.369 39.817 0.888 2.276 1.194 -0.005 C10 BYA 11 BYA O8 O8 O 0 1 N N N -8.160 38.613 4.023 0.481 -1.913 0.001 O8 BYA 12 BYA O3 O3 O 0 1 N N N -9.872 38.281 6.951 -5.184 1.084 0.001 O3 BYA 13 BYA O1 O1 O 0 1 N N N -11.591 37.596 5.864 -4.332 -0.954 -0.004 O1 BYA 14 BYA H4 H4 H 0 1 N N N -12.063 39.986 5.246 -2.579 1.388 -0.889 H4 BYA 15 BYA H4A H4A H 0 1 N N N -11.320 40.532 6.798 -2.579 1.387 0.891 H4A BYA 16 BYA H5 H5 H 0 1 N N N -10.093 41.661 5.051 -1.898 -0.997 0.891 H5 BYA 17 BYA H5A H5A H 0 1 N N N -9.035 40.290 5.612 -1.898 -0.997 -0.889 H5A BYA 18 BYA HN6 HN6 H 0 1 N N N -10.550 40.397 3.064 -0.222 1.095 0.001 HN6 BYA 19 BYA H14 H14 H 0 1 N N N -8.140 36.876 2.038 2.973 -2.128 0.001 H14 BYA 20 BYA H13 H13 H 0 1 N N N -8.091 36.364 -0.382 5.266 -1.238 -0.000 H13 BYA 21 BYA H12 H12 H 0 1 N N N -8.848 38.099 -1.996 5.648 1.193 0.001 H12 BYA 22 BYA H11 H11 H 0 1 N N N -9.682 40.268 -1.177 3.741 2.747 0.001 H11 BYA 23 BYA H10 H10 H 0 1 N N N -9.726 40.775 1.237 1.440 1.878 -0.005 H10 BYA 24 BYA HO3 HO3 H 0 1 N N N -9.822 37.343 7.094 -6.068 0.692 0.001 HO3 BYA 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 BYA O1 C2 DOUB N N 1 BYA C4 C2 SING N N 2 BYA C2 O3 SING N N 3 BYA C5 C4 SING N N 4 BYA C4 H4 SING N N 5 BYA C4 H4A SING N N 6 BYA N6 C5 SING N N 7 BYA C5 H5 SING N N 8 BYA C5 H5A SING N N 9 BYA C7 N6 SING N N 10 BYA N6 HN6 SING N N 11 BYA C9 C7 SING N N 12 BYA C7 O8 DOUB N N 13 BYA C10 C9 DOUB Y N 14 BYA C14 C9 SING Y N 15 BYA C13 C14 DOUB Y N 16 BYA C14 H14 SING N N 17 BYA C12 C13 SING Y N 18 BYA C13 H13 SING N N 19 BYA C12 C11 DOUB Y N 20 BYA C12 H12 SING N N 21 BYA C11 C10 SING Y N 22 BYA C11 H11 SING N N 23 BYA C10 H10 SING N N 24 BYA O3 HO3 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 BYA SMILES ACDLabs 10.04 "O=C(NCCC(=O)O)c1ccccc1" BYA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCNC(=O)c1ccccc1" BYA SMILES CACTVS 3.341 "OC(=O)CCNC(=O)c1ccccc1" BYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NCCC(=O)O" BYA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NCCC(=O)O" BYA InChI InChI 1.03 "InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" BYA InChIKey InChI 1.03 CWXYHOHYCJXYFQ-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 BYA "SYSTEMATIC NAME" ACDLabs 10.04 "N-(phenylcarbonyl)-beta-alanine" BYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-benzamidopropanoic 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 BYA "Create component" 2008-12-11 RCSB BYA "Modify aromatic_flag" 2011-06-04 RCSB BYA "Modify descriptor" 2011-06-04 RCSB #