data_WJ2 # _chem_comp.id WJ2 _chem_comp.name "(2R)-2-chloro-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-25 _chem_comp.pdbx_modified_date 2013-05-31 _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 184.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WJ2 _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 4H81 _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 WJ2 CL1 CL1 CL 0 0 N N N -8.011 -30.221 15.079 1.003 -1.612 0.527 CL1 WJ2 1 WJ2 C02 C02 C 0 1 N N R -8.787 -31.648 14.494 1.187 0.165 0.286 C02 WJ2 2 WJ2 C03 C03 C 0 1 N N N -8.137 -32.014 13.204 2.618 0.479 -0.069 C03 WJ2 3 WJ2 O04 O04 O 0 1 N N N -7.124 -32.759 13.216 3.430 1.034 0.845 O04 WJ2 4 WJ2 O05 O05 O 0 1 N N N -8.617 -31.569 12.117 3.034 0.231 -1.176 O05 WJ2 5 WJ2 C06 C06 C 0 1 N N N -8.711 -32.754 15.502 0.268 0.624 -0.849 C06 WJ2 6 WJ2 C07 C07 C 0 1 Y N N -9.155 -32.417 16.893 -1.169 0.423 -0.443 C07 WJ2 7 WJ2 C08 C08 C 0 1 Y N N -8.350 -32.715 17.981 -1.804 -0.774 -0.717 C08 WJ2 8 WJ2 C09 C09 C 0 1 Y N N -8.746 -32.401 19.274 -3.122 -0.959 -0.345 C09 WJ2 9 WJ2 C10 C10 C 0 1 Y N N -9.960 -31.769 19.481 -3.806 0.054 0.301 C10 WJ2 10 WJ2 C11 C11 C 0 1 Y N N -10.767 -31.470 18.393 -3.171 1.251 0.575 C11 WJ2 11 WJ2 C12 C12 C 0 1 Y N N -10.368 -31.787 17.100 -1.852 1.434 0.207 C12 WJ2 12 WJ2 H1 H1 H 0 1 N N N -9.840 -31.387 14.315 0.918 0.686 1.204 H1 WJ2 13 WJ2 H2 H2 H 0 1 N N N -6.825 -32.903 12.326 4.339 1.217 0.571 H2 WJ2 14 WJ2 H3 H3 H 0 1 N N N -9.340 -33.581 15.140 0.444 1.680 -1.054 H3 WJ2 15 WJ2 H4 H4 H 0 1 N N N -7.664 -33.087 15.556 0.478 0.040 -1.745 H4 WJ2 16 WJ2 H5 H5 H 0 1 N N N -7.398 -33.200 17.820 -1.269 -1.566 -1.222 H5 WJ2 17 WJ2 H6 H6 H 0 1 N N N -8.111 -32.648 20.112 -3.618 -1.894 -0.559 H6 WJ2 18 WJ2 H7 H7 H 0 1 N N N -10.276 -31.511 20.481 -4.836 -0.090 0.591 H7 WJ2 19 WJ2 H8 H8 H 0 1 N N N -11.718 -30.984 18.553 -3.706 2.043 1.079 H8 WJ2 20 WJ2 H9 H9 H 0 1 N N N -11.003 -31.542 16.261 -1.355 2.368 0.425 H9 WJ2 21 # 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 WJ2 O05 C03 DOUB N N 1 WJ2 C03 O04 SING N N 2 WJ2 C03 C02 SING N N 3 WJ2 C02 CL1 SING N N 4 WJ2 C02 C06 SING N N 5 WJ2 C06 C07 SING N N 6 WJ2 C07 C12 DOUB Y N 7 WJ2 C07 C08 SING Y N 8 WJ2 C12 C11 SING Y N 9 WJ2 C08 C09 DOUB Y N 10 WJ2 C11 C10 DOUB Y N 11 WJ2 C09 C10 SING Y N 12 WJ2 C02 H1 SING N N 13 WJ2 O04 H2 SING N N 14 WJ2 C06 H3 SING N N 15 WJ2 C06 H4 SING N N 16 WJ2 C08 H5 SING N N 17 WJ2 C09 H6 SING N N 18 WJ2 C10 H7 SING N N 19 WJ2 C11 H8 SING N N 20 WJ2 C12 H9 SING N N 21 # 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 WJ2 SMILES ACDLabs 12.01 "ClC(C(=O)O)Cc1ccccc1" WJ2 InChI InChI 1.03 "InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1" WJ2 InChIKey InChI 1.03 LIDRHDRWTSPELB-MRVPVSSYSA-N WJ2 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H](Cl)Cc1ccccc1" WJ2 SMILES CACTVS 3.370 "OC(=O)[CH](Cl)Cc1ccccc1" WJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@H](C(=O)O)Cl" WJ2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)O)Cl" # 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 WJ2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-chloro-3-phenylpropanoic acid" WJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-chloranyl-3-phenyl-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 WJ2 "Create component" 2012-09-25 RCSB WJ2 "Initial release" 2013-06-05 RCSB #