data_9KF # _chem_comp.id 9KF _chem_comp.name "ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-21 _chem_comp.pdbx_modified_date 2019-03-08 _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 282.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KF _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 5ZWQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9KF CAA C1 C 0 1 N N N -54.733 -28.478 4.624 6.081 2.146 0.439 CAA 9KF 1 9KF CAB C2 C 0 1 N N N -50.726 -27.148 7.088 2.495 -0.451 -2.286 CAB 9KF 2 9KF CAE C3 C 0 1 Y N N -58.139 -24.937 11.291 -3.904 3.008 -0.106 CAE 9KF 3 9KF CAF C4 C 0 1 Y N N -56.949 -25.623 11.112 -2.668 2.679 0.422 CAF 9KF 4 9KF CAG C5 C 0 1 Y N N -58.315 -23.693 10.709 -4.785 2.013 -0.493 CAG 9KF 5 9KF CAH C6 C 0 1 Y N N -51.369 -23.388 8.315 0.317 -3.162 0.253 CAH 9KF 6 9KF CAI C7 C 0 1 Y N N -55.932 -25.063 10.355 -2.303 1.356 0.561 CAI 9KF 7 9KF CAJ C8 C 0 1 Y N N -57.301 -23.137 9.948 -4.434 0.686 -0.359 CAJ 9KF 8 9KF CAK C9 C 0 1 Y N N -52.635 -22.920 8.568 -1.000 -2.788 0.424 CAK 9KF 9 9KF CAL C10 C 0 1 Y N N -51.173 -24.740 8.143 1.247 -2.243 -0.200 CAL 9KF 10 9KF CAM C11 C 0 1 Y N N -53.514 -25.146 8.463 -0.451 -0.559 -0.328 CAM 9KF 11 9KF CAN C12 C 0 1 N N N -53.510 -27.785 5.181 5.004 1.148 0.870 CAN 9KF 12 9KF CAP C13 C 0 1 N N N -53.099 -27.833 7.400 2.971 0.207 0.056 CAP 9KF 13 9KF CAQ C14 C 0 1 N N N -55.055 -23.109 8.905 -2.803 -1.073 0.313 CAQ 9KF 14 9KF CAR C15 C 0 1 Y N N -56.105 -23.817 9.767 -3.186 0.347 0.167 CAR 9KF 15 9KF CAS C16 C 0 1 Y N N -53.705 -23.782 8.654 -1.394 -1.480 0.134 CAS 9KF 16 9KF CAT C17 C 0 1 Y N N -52.237 -25.613 8.216 0.864 -0.944 -0.484 CAT 9KF 17 9KF CAU C18 C 0 1 N N S -51.921 -27.089 8.017 1.885 0.050 -0.976 CAU 9KF 18 9KF OAC O1 O 0 1 N N N -53.381 -28.932 7.738 2.922 -0.423 1.086 OAC 9KF 19 9KF OAD O2 O 0 1 N N N -54.785 -21.857 9.475 -3.647 -1.905 0.581 OAD 9KF 20 9KF OAO O3 O 0 1 N N N -53.850 -27.238 6.404 3.994 1.047 -0.168 OAO 9KF 21 9KF H1 H1 H 0 1 N N N -54.490 -28.924 3.648 5.627 3.124 0.278 H1 9KF 22 9KF H2 H2 H 0 1 N N N -55.054 -29.269 5.318 6.839 2.221 1.218 H2 9KF 23 9KF H3 H3 H 0 1 N N N -55.545 -27.746 4.501 6.544 1.804 -0.486 H3 9KF 24 9KF H4 H4 H 0 1 N N N -49.881 -26.609 7.542 3.233 0.267 -2.642 H4 9KF 25 9KF H5 H5 H 0 1 N N N -50.443 -28.198 6.921 2.977 -1.414 -2.117 H5 9KF 26 9KF H6 H6 H 0 1 N N N -50.986 -26.681 6.127 1.709 -0.565 -3.033 H6 9KF 27 9KF H7 H7 H 0 1 N N N -58.929 -25.372 11.884 -4.184 4.045 -0.213 H7 9KF 28 9KF H8 H8 H 0 1 N N N -56.814 -26.595 11.563 -1.986 3.460 0.725 H8 9KF 29 9KF H9 H9 H 0 1 N N N -59.242 -23.157 10.849 -5.750 2.277 -0.900 H9 9KF 30 9KF H10 H10 H 0 1 N N N -50.536 -22.703 8.252 0.623 -4.173 0.477 H10 9KF 31 9KF H11 H11 H 0 1 N N N -55.003 -25.597 10.222 -1.338 1.100 0.973 H11 9KF 32 9KF H12 H12 H 0 1 N N N -57.442 -22.168 9.492 -5.123 -0.089 -0.661 H12 9KF 33 9KF H13 H13 H 0 1 N N N -52.794 -21.860 8.701 -1.724 -3.506 0.780 H13 9KF 34 9KF H14 H14 H 0 1 N N N -50.180 -25.118 7.950 2.277 -2.541 -0.332 H14 9KF 35 9KF H15 H15 H 0 1 N N N -54.350 -25.829 8.507 -0.749 0.454 -0.554 H15 9KF 36 9KF H16 H16 H 0 1 N N N -52.695 -28.512 5.311 5.458 0.170 1.031 H16 9KF 37 9KF H17 H17 H 0 1 N N N -53.186 -26.990 4.493 4.541 1.490 1.796 H17 9KF 38 9KF H19 H19 H 0 1 N N N -51.662 -27.545 8.984 1.402 1.013 -1.145 H19 9KF 39 # # 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 9KF CAA CAN SING N N 1 9KF CAN OAO SING N N 2 9KF OAO CAP SING N N 3 9KF CAB CAU SING N N 4 9KF CAP OAC DOUB N N 5 9KF CAP CAU SING N N 6 9KF CAU CAT SING N N 7 9KF CAL CAT DOUB Y N 8 9KF CAL CAH SING Y N 9 9KF CAT CAM SING Y N 10 9KF CAH CAK DOUB Y N 11 9KF CAM CAS DOUB Y N 12 9KF CAK CAS SING Y N 13 9KF CAS CAQ SING N N 14 9KF CAQ OAD DOUB N N 15 9KF CAQ CAR SING N N 16 9KF CAR CAJ DOUB Y N 17 9KF CAR CAI SING Y N 18 9KF CAJ CAG SING Y N 19 9KF CAI CAF DOUB Y N 20 9KF CAG CAE DOUB Y N 21 9KF CAF CAE SING Y N 22 9KF CAA H1 SING N N 23 9KF CAA H2 SING N N 24 9KF CAA H3 SING N N 25 9KF CAB H4 SING N N 26 9KF CAB H5 SING N N 27 9KF CAB H6 SING N N 28 9KF CAE H7 SING N N 29 9KF CAF H8 SING N N 30 9KF CAG H9 SING N N 31 9KF CAH H10 SING N N 32 9KF CAI H11 SING N N 33 9KF CAJ H12 SING N N 34 9KF CAK H13 SING N N 35 9KF CAL H14 SING N N 36 9KF CAM H15 SING N N 37 9KF CAN H16 SING N N 38 9KF CAN H17 SING N N 39 9KF CAU H19 SING N N 40 # # 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 9KF SMILES ACDLabs 12.01 "CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2" 9KF InChI InChI 1.03 "InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1" 9KF InChIKey InChI 1.03 CQSMNXCTDMLMLM-ZDUSSCGKSA-N 9KF SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2" 9KF SMILES CACTVS 3.385 "CCOC(=O)[CH](C)c1cccc(c1)C(=O)c2ccccc2" 9KF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2" 9KF SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2" # # 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 9KF "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate" 9KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KF "Create component" 2018-05-21 PDBJ 9KF "Initial release" 2019-03-13 RCSB ##