data_CLT # _chem_comp.id CLT _chem_comp.name "4-PHENYL-BUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "GAMMA-PHENYL-BUTYRIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 164.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CLT _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 1THL _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 CLT CA CA C 0 1 N N N 35.866 41.206 -5.497 -0.015 -0.798 2.314 CA CLT 1 CLT CB1 CB1 C 0 1 N N N 34.653 40.561 -6.164 -0.002 -0.127 0.939 CB1 CLT 2 CLT CG CG C 0 1 N N N 35.012 39.303 -6.823 -0.023 -1.200 -0.151 CG CLT 3 CLT CD CD C 0 1 Y N N 33.840 38.610 -7.443 -0.010 -0.539 -1.505 CD CLT 4 CLT CE1 CE1 C 0 1 Y N N 33.691 38.709 -8.821 1.192 -0.259 -2.126 CE1 CLT 5 CLT CE2 CE2 C 0 1 Y N N 33.035 37.713 -6.733 -1.201 -0.217 -2.129 CE2 CLT 6 CLT CZ1 CZ1 C 0 1 Y N N 32.685 38.030 -9.488 1.204 0.347 -3.369 CZ1 CLT 7 CLT CZ2 CZ2 C 0 1 Y N N 32.053 36.976 -7.392 -1.189 0.392 -3.369 CZ2 CLT 8 CLT CH CH C 0 1 Y N N 31.921 37.079 -8.767 0.013 0.673 -3.990 CH CLT 9 CLT CB2 CB2 C 0 1 N N N 35.998 42.527 -6.173 0.004 0.257 3.389 CB2 CLT 10 CLT OG1 OG1 O 0 1 N N N 35.042 43.317 -6.085 0.027 1.426 3.086 OG1 CLT 11 CLT OG2 OG2 O 0 1 N N N 36.985 42.865 -6.859 -0.002 -0.101 4.682 OG2 CLT 12 CLT HA1 1HA H 0 1 N N N 35.797 41.266 -4.385 0.862 -1.437 2.415 HA1 CLT 13 CLT HA2 2HA H 0 1 N N N 36.789 40.582 -5.528 -0.917 -1.402 2.415 HA2 CLT 14 CLT HB11 1HB1 H 0 0 N N N 33.816 40.419 -5.440 -0.880 0.510 0.838 HB11 CLT 15 CLT HB12 2HB1 H 0 0 N N N 34.152 41.264 -6.870 0.899 0.476 0.838 HB12 CLT 16 CLT HG1 1HG H 0 1 N N N 35.820 39.464 -7.573 0.854 -1.838 -0.050 HG1 CLT 17 CLT HG2 2HG H 0 1 N N N 35.548 38.624 -6.119 -0.925 -1.803 -0.050 HG2 CLT 18 CLT HE1 HE1 H 0 1 N N N 34.386 39.340 -9.398 2.122 -0.514 -1.641 HE1 CLT 19 CLT HE2 HE2 H 0 1 N N N 33.175 37.586 -5.646 -2.141 -0.437 -1.644 HE2 CLT 20 CLT HZ1 HZ1 H 0 1 N N N 32.499 38.239 -10.554 2.144 0.566 -3.854 HZ1 CLT 21 CLT HZ2 HZ2 H 0 1 N N N 31.380 36.310 -6.825 -2.120 0.647 -3.855 HZ2 CLT 22 CLT HH HH H 0 1 N N N 31.213 36.409 -9.283 0.022 1.147 -4.960 HH CLT 23 CLT HO2 HO2 H 0 1 N N N 37.069 43.707 -7.290 0.011 0.576 5.372 HO2 CLT 24 # # 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 CLT CA CB1 SING N N 1 CLT CA CB2 SING N N 2 CLT CA HA1 SING N N 3 CLT CA HA2 SING N N 4 CLT CB1 CG SING N N 5 CLT CB1 HB11 SING N N 6 CLT CB1 HB12 SING N N 7 CLT CG CD SING N N 8 CLT CG HG1 SING N N 9 CLT CG HG2 SING N N 10 CLT CD CE1 DOUB Y N 11 CLT CD CE2 SING Y N 12 CLT CE1 CZ1 SING Y N 13 CLT CE1 HE1 SING N N 14 CLT CE2 CZ2 DOUB Y N 15 CLT CE2 HE2 SING N N 16 CLT CZ1 CH DOUB Y N 17 CLT CZ1 HZ1 SING N N 18 CLT CZ2 CH SING Y N 19 CLT CZ2 HZ2 SING N N 20 CLT CH HH SING N N 21 CLT CB2 OG1 DOUB N N 22 CLT CB2 OG2 SING N N 23 CLT OG2 HO2 SING N N 24 # # 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 CLT SMILES ACDLabs 10.04 "O=C(O)CCCc1ccccc1" CLT SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCc1ccccc1" CLT SMILES CACTVS 3.341 "OC(=O)CCCc1ccccc1" CLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCC(=O)O" CLT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCC(=O)O" CLT InChI InChI 1.03 "InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)" CLT InChIKey InChI 1.03 OBKXEAXTFZPCHS-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 CLT "SYSTEMATIC NAME" ACDLabs 10.04 "4-phenylbutanoic acid" CLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-phenylbutanoic 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 CLT "Create component" 1999-07-08 RCSB CLT "Modify descriptor" 2011-06-04 RCSB CLT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CLT _pdbx_chem_comp_synonyms.name "GAMMA-PHENYL-BUTYRIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##