data_4WC # _chem_comp.id 4WC _chem_comp.name "(S)-CYCLOHEXYL LACTIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-09 _chem_comp.pdbx_modified_date 2014-09-05 _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 172.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WC _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 4C16 _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 4WC CAD CAD C 0 1 N N N -43.011 -6.485 1.350 -1.932 0.381 -1.348 CAD 4WC 1 4WC CAC CAC C 0 1 N N N -43.600 -7.815 1.863 -3.342 0.648 -0.817 CAC 4WC 2 4WC CAB CAB C 0 1 N N N -44.758 -7.582 2.899 -3.750 -0.477 0.136 CAB 4WC 3 4WC CAG CAG C 0 1 N N N -45.793 -6.471 2.470 -2.767 -0.535 1.307 CAG 4WC 4 4WC CAF CAF C 0 1 N N N -45.071 -5.207 1.974 -1.357 -0.802 0.776 CAF 4WC 5 4WC CAE CAE C 0 1 N N N -44.163 -5.639 0.813 -0.949 0.323 -0.177 CAE 4WC 6 4WC CAH CAH C 0 1 N N N -43.689 -4.457 -0.033 0.461 0.056 -0.707 CAH 4WC 7 4WC CAI CAI C 0 1 N N S -44.572 -4.347 -1.295 1.462 0.121 0.448 CAI 4WC 8 4WC CBM CBM C 0 1 N N N -44.176 -3.076 -2.071 2.831 -0.262 -0.051 CBM 4WC 9 4WC OBO OBO O 0 1 N N N -44.677 -1.997 -1.690 3.059 -1.508 -0.495 OBO 4WC 10 4WC OBN OBN O 0 1 N N N -43.362 -3.205 -3.009 3.724 0.552 -0.051 OBN 4WC 11 4WC O3 O3 O 0 1 N Y N -44.457 -5.565 -2.098 1.500 1.451 0.970 O3 4WC 12 4WC HAD1 HAD1 H 0 0 N N N -42.510 -5.955 2.174 -1.918 -0.569 -1.881 HAD1 4WC 13 4WC HAD2 HAD2 H 0 0 N N N -42.286 -6.682 0.547 -1.641 1.183 -2.027 HAD2 4WC 14 4WC HAC1 HAC1 H 0 0 N N N -43.997 -8.382 1.008 -3.355 1.599 -0.284 HAC1 4WC 15 4WC HAC2 HAC2 H 0 0 N N N -42.800 -8.395 2.348 -4.042 0.690 -1.651 HAC2 4WC 16 4WC HAE HAE H 0 1 N N N -44.763 -6.287 0.157 -0.962 1.273 0.356 HAE 4WC 17 4WC HAB1 HAB1 H 0 0 N N N -45.302 -8.529 3.028 -4.754 -0.287 0.514 HAB1 4WC 18 4WC HAB2 HAB2 H 0 0 N N N -44.309 -7.284 3.858 -3.736 -1.428 -0.398 HAB2 4WC 19 4WC HAG1 HAG1 H 0 0 N N N -46.427 -6.863 1.662 -2.780 0.415 1.840 HAG1 4WC 20 4WC HAG2 HAG2 H 0 0 N N N -46.421 -6.211 3.335 -3.057 -1.337 1.985 HAG2 4WC 21 4WC HAF1 HAF1 H 0 0 N N N -45.804 -4.465 1.625 -0.657 -0.844 1.610 HAF1 4WC 22 4WC HAF2 HAF2 H 0 0 N N N -44.468 -4.773 2.785 -1.343 -1.753 0.243 HAF2 4WC 23 4WC HAH1 HAH1 H 0 0 N N N -43.769 -3.530 0.553 0.496 -0.934 -1.163 HAH1 4WC 24 4WC HAH2 HAH2 H 0 0 N N N -42.642 -4.614 -0.330 0.717 0.808 -1.453 HAH2 4WC 25 4WC HAI HAI H 0 1 N N N -45.616 -4.233 -0.968 1.155 -0.569 1.234 HAI 4WC 26 4WC H3 H3 H 0 1 N N N -43.981 -5.374 -2.897 1.766 2.120 0.324 H3 4WC 27 4WC HBO HBO H 0 1 N N N -44.343 -1.286 -2.225 3.953 -1.707 -0.805 HBO 4WC 28 # 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 4WC CAD CAC SING N N 1 4WC CAD CAE SING N N 2 4WC CAC CAB SING N N 3 4WC CAB CAG SING N N 4 4WC CAG CAF SING N N 5 4WC CAF CAE SING N N 6 4WC CAE CAH SING N N 7 4WC CAH CAI SING N N 8 4WC CAI CBM SING N N 9 4WC CAI O3 SING N N 10 4WC CBM OBO SING N N 11 4WC CBM OBN DOUB N N 12 4WC CAD HAD1 SING N N 13 4WC CAD HAD2 SING N N 14 4WC CAC HAC1 SING N N 15 4WC CAC HAC2 SING N N 16 4WC CAE HAE SING N N 17 4WC CAB HAB1 SING N N 18 4WC CAB HAB2 SING N N 19 4WC CAG HAG1 SING N N 20 4WC CAG HAG2 SING N N 21 4WC CAF HAF1 SING N N 22 4WC CAF HAF2 SING N N 23 4WC CAH HAH1 SING N N 24 4WC CAH HAH2 SING N N 25 4WC CAI HAI SING N N 26 4WC O3 H3 SING N N 27 4WC OBO HBO SING N N 28 # 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 4WC SMILES ACDLabs 12.01 "O=C(O)C(O)CC1CCCCC1" 4WC InChI InChI 1.03 "InChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m0/s1" 4WC InChIKey InChI 1.03 WMHUKKRNWMPXKB-QMMMGPOBSA-N 4WC SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CC1CCCCC1)C(O)=O" 4WC SMILES CACTVS 3.385 "O[CH](CC1CCCCC1)C(O)=O" 4WC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)C[C@@H](C(=O)O)O" 4WC SMILES "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CC(C(=O)O)O" # 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 4WC "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-cyclohexyl-2-hydroxypropanoic acid" 4WC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-3-cyclohexyl-2-oxidanyl-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 4WC "Create component" 2013-08-09 EBI 4WC "Initial release" 2014-08-20 RCSB 4WC "Modify descriptor" 2014-09-05 RCSB #