data_0PA # _chem_comp.id 0PA _chem_comp.name "cyclopentylacetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _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 128.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PA _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 3DWR _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 0PA O2 O2 O 0 1 N N N 29.629 35.666 22.956 1.793 -1.066 -0.575 O2 0PA 1 0PA C1 C1 C 0 1 N N N 30.563 34.902 23.265 1.953 0.002 -0.033 C1 0PA 2 0PA O1 O1 O 0 1 N N N 31.479 35.269 24.029 3.176 0.367 0.384 O1 0PA 3 0PA C2 C2 C 0 1 N N N 30.584 33.494 22.700 0.780 0.927 0.171 C2 0PA 4 0PA C3 C3 C 0 1 N N N 30.769 33.513 21.180 -0.484 0.279 -0.396 C3 0PA 5 0PA C4 C4 C 0 1 N N N 29.745 34.386 20.462 -1.685 1.239 -0.272 C4 0PA 6 0PA C5 C5 C 0 1 N N N 29.551 33.780 19.086 -2.907 0.372 0.080 C5 0PA 7 0PA C6 C6 C 0 1 N N N 29.999 32.332 19.178 -2.405 -1.085 0.157 C6 0PA 8 0PA C7 C7 C 0 1 N N N 30.629 32.130 20.553 -0.889 -0.952 0.451 C7 0PA 9 0PA HO1 HO1 H 0 1 N N N 31.327 36.167 24.298 3.897 -0.258 0.228 HO1 0PA 10 0PA H2 H2 H 0 1 N N N 31.418 32.939 23.154 0.646 1.115 1.236 H2 0PA 11 0PA H2A H2A H 0 1 N N N 29.623 33.010 22.930 0.968 1.870 -0.344 H2A 0PA 12 0PA H3 H3 H 0 1 N N N 31.786 33.912 21.053 -0.331 -0.008 -1.437 H3 0PA 13 0PA H4 H4 H 0 1 N N N 28.794 34.397 21.015 -1.502 1.965 0.521 H4 0PA 14 0PA H4A H4A H 0 1 N N N 30.093 35.427 20.391 -1.852 1.754 -1.218 H4A 0PA 15 0PA H5 H5 H 0 1 N N N 28.493 33.836 18.788 -3.316 0.677 1.043 H5 0PA 16 0PA H5A H5A H 0 1 N N N 30.135 34.325 18.330 -3.667 0.465 -0.696 H5A 0PA 17 0PA H6 H6 H 0 1 N N N 29.136 31.661 19.055 -2.907 -1.618 0.965 H6 0PA 18 0PA H6A H6A H 0 1 N N N 30.725 32.102 18.384 -2.564 -1.593 -0.794 H6A 0PA 19 0PA H7 H7 H 0 1 N N N 31.615 31.652 20.456 -0.353 -1.844 0.125 H7 0PA 20 0PA H7A H7A H 0 1 N N N 30.006 31.475 21.179 -0.716 -0.763 1.511 H7A 0PA 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 0PA O2 C1 DOUB N N 1 0PA C2 C1 SING N N 2 0PA C1 O1 SING N N 3 0PA O1 HO1 SING N N 4 0PA C3 C2 SING N N 5 0PA C2 H2 SING N N 6 0PA C2 H2A SING N N 7 0PA C4 C3 SING N N 8 0PA C7 C3 SING N N 9 0PA C3 H3 SING N N 10 0PA C5 C4 SING N N 11 0PA C4 H4 SING N N 12 0PA C4 H4A SING N N 13 0PA C5 C6 SING N N 14 0PA C5 H5 SING N N 15 0PA C5 H5A SING N N 16 0PA C6 C7 SING N N 17 0PA C6 H6 SING N N 18 0PA C6 H6A SING N N 19 0PA C7 H7 SING N N 20 0PA C7 H7A 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 0PA SMILES ACDLabs 10.04 "O=C(O)CC1CCCC1" 0PA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC1CCCC1" 0PA SMILES CACTVS 3.341 "OC(=O)CC1CCCC1" 0PA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)CC(=O)O" 0PA SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)CC(=O)O" 0PA InChI InChI 1.03 "InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)" 0PA InChIKey InChI 1.03 YVHAIVPPUIZFBA-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 0PA "SYSTEMATIC NAME" ACDLabs 10.04 "cyclopentylacetic acid" 0PA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-cyclopentylethanoic 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 0PA "Create component" 2008-07-25 RCSB 0PA "Modify descriptor" 2011-06-04 RCSB #