data_SVQ # _chem_comp.id SVQ _chem_comp.name "1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-17 _chem_comp.pdbx_modified_date 2015-10-16 _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 392.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVQ _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 5ACK _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 SVQ CL2 CL2 CL 0 0 N N N 56.917 13.938 15.822 -1.739 0.008 -2.357 CL2 SVQ 1 SVQ C25 C25 C 0 1 Y N N 58.335 13.699 14.760 -1.578 1.352 -1.271 C25 SVQ 2 SVQ C24 C24 C 0 1 Y N N 58.540 12.428 14.235 -1.367 2.625 -1.771 C24 SVQ 3 SVQ C23 C23 C 0 1 Y N N 59.618 12.216 13.394 -1.239 3.695 -0.906 C23 SVQ 4 SVQ C22 C22 C 0 1 Y N N 60.497 13.255 13.094 -1.321 3.494 0.460 C22 SVQ 5 SVQ C21 C21 C 0 1 Y N N 60.334 14.542 13.600 -1.531 2.222 0.960 C21 SVQ 6 SVQ C20 C20 C 0 1 Y N N 59.261 14.821 14.427 -1.666 1.153 0.095 C20 SVQ 7 SVQ C14 C14 C 0 1 N N R 59.106 16.199 14.974 -1.901 -0.232 0.641 C14 SVQ 8 SVQ C13 C13 C 0 1 N N R 60.273 16.424 15.971 -3.352 -0.639 0.377 C13 SVQ 9 SVQ C17 C17 C 0 1 N N N 59.773 16.687 17.365 -4.273 0.191 1.234 C17 SVQ 10 SVQ O19 O19 O 0 1 N N N 58.802 17.469 17.514 -3.946 0.493 2.357 O19 SVQ 11 SVQ O18 O18 O 0 1 N N N 60.375 16.124 18.318 -5.458 0.595 0.748 O18 SVQ 12 SVQ C12 C12 C 0 1 N N N 61.270 17.537 15.657 -3.518 -2.122 0.731 C12 SVQ 13 SVQ C11 C11 C 0 1 N N N 61.471 17.699 14.167 -2.712 -2.952 -0.271 C11 SVQ 14 SVQ C10 C10 C 0 1 N N N 60.122 18.001 13.589 -1.324 -2.394 -0.398 C10 SVQ 15 SVQ O15 O15 O 0 1 N N N 59.998 18.981 12.876 -0.465 -3.097 -0.886 O15 SVQ 16 SVQ N9 N9 N 0 1 N N N 59.128 17.150 13.850 -0.985 -1.166 -0.002 N9 SVQ 17 SVQ C8 C8 C 0 1 N N N 57.936 16.949 13.029 0.394 -0.728 -0.229 C8 SVQ 18 SVQ C7 C7 C 0 1 N N N 57.141 18.227 12.773 1.276 -1.198 0.930 C7 SVQ 19 SVQ C2 C2 C 0 1 Y N N 55.974 17.794 11.909 2.694 -0.748 0.697 C2 SVQ 20 SVQ C3 C3 C 0 1 Y N N 55.899 18.181 10.577 3.118 0.478 1.177 C3 SVQ 21 SVQ C4 C4 C 0 1 Y N N 54.832 17.774 9.785 4.419 0.892 0.964 C4 SVQ 22 SVQ C5 C5 C 0 1 Y N N 53.852 16.965 10.347 5.298 0.079 0.271 C5 SVQ 23 SVQ CL1 CL1 CL 0 0 N N N 52.485 16.412 9.337 6.933 0.598 0.003 CL1 SVQ 24 SVQ C6 C6 C 0 1 Y N N 53.921 16.569 11.684 4.874 -1.148 -0.209 C6 SVQ 25 SVQ C1 C1 C 0 1 Y N N 54.988 16.986 12.457 3.574 -1.562 0.009 C1 SVQ 26 SVQ H24 H24 H 0 1 N N N 57.868 11.619 14.480 -1.302 2.783 -2.838 H24 SVQ 27 SVQ H23 H23 H 0 1 N N N 59.780 11.237 12.967 -1.074 4.688 -1.296 H23 SVQ 28 SVQ H22 H22 H 0 1 N N N 61.336 13.054 12.445 -1.220 4.330 1.136 H22 SVQ 29 SVQ H21 H21 H 0 1 N N N 61.042 15.318 13.348 -1.594 2.066 2.027 H21 SVQ 30 SVQ H14 H14 H 0 1 N N N 58.152 16.279 15.516 -1.716 -0.233 1.715 H14 SVQ 31 SVQ H13 H13 H 0 1 N N N 60.844 15.484 16.004 -3.590 -0.483 -0.675 H13 SVQ 32 SVQ H121 H121 H 0 0 N N N 60.891 18.483 16.071 -3.146 -2.302 1.740 H121 SVQ 33 SVQ H122 H122 H 0 0 N N N 62.236 17.293 16.123 -4.571 -2.397 0.673 H122 SVQ 34 SVQ H18 H18 H 0 1 N N N 59.980 16.385 19.141 -6.014 1.126 1.335 H18 SVQ 35 SVQ H111 H111 H 0 0 N N N 62.166 18.527 13.965 -2.658 -3.984 0.074 H111 SVQ 36 SVQ H112 H112 H 0 0 N N N 61.871 16.771 13.734 -3.204 -2.922 -1.244 H112 SVQ 37 SVQ H81C H81C H 0 0 N N N 58.249 16.535 12.059 0.763 -1.155 -1.162 H81C SVQ 38 SVQ H82C H82C H 0 0 N N N 57.280 16.229 13.540 0.425 0.360 -0.290 H82C SVQ 39 SVQ H71C H71C H 0 0 N N N 56.783 18.656 13.720 0.907 -0.771 1.863 H71C SVQ 40 SVQ H72C H72C H 0 0 N N N 57.759 18.968 12.245 1.245 -2.286 0.991 H72C SVQ 41 SVQ H3 H3 H 0 1 N N N 56.675 18.802 10.154 2.431 1.112 1.718 H3 SVQ 42 SVQ H1 H1 H 0 1 N N N 55.055 16.682 13.491 3.244 -2.521 -0.362 H1 SVQ 43 SVQ H4 H4 H 0 1 N N N 54.766 18.081 8.752 4.750 1.849 1.338 H4 SVQ 44 SVQ H6 H6 H 0 1 N N N 53.150 15.944 12.109 5.560 -1.782 -0.750 H6 SVQ 45 # 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 SVQ CL2 C25 SING N N 1 SVQ C25 C24 SING Y N 2 SVQ C25 C20 DOUB Y N 3 SVQ C24 C23 DOUB Y N 4 SVQ C23 C22 SING Y N 5 SVQ C22 C21 DOUB Y N 6 SVQ C21 C20 SING Y N 7 SVQ C20 C14 SING N N 8 SVQ C14 C13 SING N N 9 SVQ C14 N9 SING N N 10 SVQ C13 C17 SING N N 11 SVQ C13 C12 SING N N 12 SVQ C17 O19 DOUB N N 13 SVQ C17 O18 SING N N 14 SVQ C12 C11 SING N N 15 SVQ C11 C10 SING N N 16 SVQ C10 O15 DOUB N N 17 SVQ C10 N9 SING N N 18 SVQ N9 C8 SING N N 19 SVQ C8 C7 SING N N 20 SVQ C7 C2 SING N N 21 SVQ C2 C3 SING Y N 22 SVQ C2 C1 DOUB Y N 23 SVQ C3 C4 DOUB Y N 24 SVQ C4 C5 SING Y N 25 SVQ C5 CL1 SING N N 26 SVQ C5 C6 DOUB Y N 27 SVQ C6 C1 SING Y N 28 SVQ C24 H24 SING N N 29 SVQ C23 H23 SING N N 30 SVQ C22 H22 SING N N 31 SVQ C21 H21 SING N N 32 SVQ C14 H14 SING N N 33 SVQ C13 H13 SING N N 34 SVQ C12 H121 SING N N 35 SVQ C12 H122 SING N N 36 SVQ O18 H18 SING N N 37 SVQ C11 H111 SING N N 38 SVQ C11 H112 SING N N 39 SVQ C8 H81C SING N N 40 SVQ C8 H82C SING N N 41 SVQ C7 H71C SING N N 42 SVQ C7 H72C SING N N 43 SVQ C3 H3 SING N N 44 SVQ C1 H1 SING N N 45 SVQ C4 H4 SING N N 46 SVQ C6 H6 SING N N 47 # 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 SVQ InChI InChI 1.03 "InChI=1S/C20H19Cl2NO3/c21-14-7-5-13(6-8-14)11-12-23-18(24)10-9-16(20(25)26)19(23)15-3-1-2-4-17(15)22/h1-8,16,19H,9-12H2,(H,25,26)/t16-,19+/m1/s1" SVQ InChIKey InChI 1.03 HVRGSGUCGHDVGY-APWZRJJASA-N SVQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl" SVQ SMILES CACTVS 3.385 "OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[CH]1c3ccccc3Cl" SVQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)[C@H]2[C@@H](CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl" SVQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)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 SVQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R)-2-(2-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxidanylidene-piperidine-3-carboxylic 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 SVQ "Create component" 2015-08-17 EBI SVQ "Initial release" 2015-10-21 RCSB #