data_JYJ # _chem_comp.id JYJ _chem_comp.name "{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-22 _chem_comp.pdbx_modified_date 2019-01-11 _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 374.884 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYJ _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 6MTN _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 JYJ C1 C1 C 0 1 N N N -458.479 285.374 15.753 -2.704 -1.578 -2.690 C1 JYJ 1 JYJ C2 C2 C 0 1 N N N -457.730 285.205 14.435 -2.156 -0.924 -1.420 C2 JYJ 2 JYJ C3 C3 C 0 1 N N N -457.189 286.465 13.795 -1.524 -1.824 -0.390 C3 JYJ 3 JYJ C4 C4 C 0 1 N N N -459.288 287.008 12.601 0.333 -2.397 1.099 C4 JYJ 4 JYJ C5 C5 C 0 1 N N N -460.376 287.419 13.582 1.758 -2.633 0.585 C5 JYJ 5 JYJ C6 C6 C 0 1 N N N -458.901 289.244 14.366 1.691 -0.412 -0.626 C6 JYJ 6 JYJ C10 C7 C 0 1 Y N N -461.449 292.204 13.170 4.878 1.146 1.397 C10 JYJ 7 JYJ C14 C8 C 0 1 Y N N -458.399 282.811 14.286 -2.803 1.493 -1.503 C14 JYJ 8 JYJ C17 C9 C 0 1 Y N N -458.293 282.847 11.511 -4.371 1.224 0.759 C17 JYJ 9 JYJ C18 C10 C 0 1 Y N N -457.991 283.994 12.235 -3.686 0.131 0.257 C18 JYJ 10 JYJ C8 C11 C 0 1 N N N -461.178 289.709 13.581 3.547 -0.985 0.863 C8 JYJ 11 JYJ C7 C12 C 0 1 N N N -457.831 288.774 13.389 0.265 -0.176 -0.112 C7 JYJ 12 JYJ C9 C13 C 0 1 Y N N -460.892 290.958 12.822 4.220 0.262 0.463 C9 JYJ 13 JYJ C11 C14 C 0 1 Y N N -461.093 293.280 12.367 5.411 2.214 0.815 C11 JYJ 14 JYJ C12 C15 C 0 1 Y N N -460.055 290.996 11.702 4.284 0.700 -0.822 C12 JYJ 15 JYJ C13 C16 C 0 1 Y N N -458.048 283.980 13.625 -2.902 0.266 -0.873 C13 JYJ 16 JYJ C16 C17 C 0 1 Y N N -458.645 281.683 12.171 -4.267 2.452 0.131 C16 JYJ 17 JYJ C15 C18 C 0 1 Y N N -458.699 281.664 13.559 -3.484 2.586 -1.000 C15 JYJ 18 JYJ N N1 N 0 1 N N N -458.050 287.345 13.283 -0.352 -1.478 0.178 N JYJ 19 JYJ C C19 C 0 1 N N N -457.033 284.880 15.750 -1.421 -0.746 -2.751 C JYJ 20 JYJ O O1 O 0 1 N N N -462.323 289.497 13.948 4.050 -1.704 1.706 O JYJ 21 JYJ N1 N2 N 0 1 N N N -460.194 288.843 13.821 2.375 -1.331 0.295 N1 JYJ 22 JYJ O1 O2 O 0 1 N N N -455.985 286.661 13.771 -2.070 -2.859 -0.072 O1 JYJ 23 JYJ S S1 S 0 1 Y N N -460.032 292.639 11.165 5.132 2.176 -0.917 S JYJ 24 JYJ CL CL1 CL 0 0 N N N -458.220 282.880 9.720 -5.355 1.054 2.179 CL JYJ 25 JYJ H1 H1 H 0 1 N N N -458.716 286.381 16.126 -2.607 -2.660 -2.780 H1 JYJ 26 JYJ H2 H2 H 0 1 N N N -459.296 284.685 16.014 -3.604 -1.148 -3.130 H2 JYJ 27 JYJ H3 H3 H 0 1 N N N -459.380 287.568 11.659 -0.204 -3.344 1.137 H3 JYJ 28 JYJ H4 H4 H 0 1 N N N -459.338 285.929 12.392 0.372 -1.955 2.095 H4 JYJ 29 JYJ H5 H5 H 0 1 N N N -461.370 287.229 13.150 2.341 -3.152 1.346 H5 JYJ 30 JYJ H6 H6 H 0 1 N N N -460.272 286.859 14.523 1.725 -3.233 -0.325 H6 JYJ 31 JYJ H7 H7 H 0 1 N N N -458.745 288.775 15.349 1.652 -0.854 -1.622 H7 JYJ 32 JYJ H8 H8 H 0 1 N N N -458.860 290.338 14.471 2.227 0.536 -0.667 H8 JYJ 33 JYJ H9 H9 H 0 1 N N N -462.115 292.316 14.013 4.927 0.960 2.459 H9 JYJ 34 JYJ H10 H10 H 0 1 N N N -458.439 282.792 15.365 -2.191 1.599 -2.387 H10 JYJ 35 JYJ H11 H11 H 0 1 N N N -457.711 284.899 11.717 -3.766 -0.828 0.747 H11 JYJ 36 JYJ H12 H12 H 0 1 N N N -456.825 288.987 13.780 0.299 0.424 0.798 H12 JYJ 37 JYJ H13 H13 H 0 1 N N N -457.955 289.261 12.411 -0.316 0.346 -0.872 H13 JYJ 38 JYJ H14 H14 H 0 1 N N N -461.414 294.306 12.473 5.942 2.997 1.335 H14 JYJ 39 JYJ H15 H15 H 0 1 N N N -459.527 290.164 11.260 3.856 0.183 -1.669 H15 JYJ 40 JYJ H16 H16 H 0 1 N N N -458.877 280.791 11.608 -4.802 3.305 0.522 H16 JYJ 41 JYJ H17 H17 H 0 1 N N N -458.975 280.756 14.075 -3.402 3.545 -1.490 H17 JYJ 42 JYJ H18 H18 H 0 1 N N N -456.808 283.835 16.010 -0.480 -1.281 -2.881 H18 JYJ 43 JYJ H19 H19 H 0 1 N N N -456.228 285.531 16.122 -1.477 0.231 -3.231 H19 JYJ 44 # 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 JYJ CL C17 SING N N 1 JYJ S C12 SING Y N 2 JYJ S C11 SING Y N 3 JYJ C17 C16 DOUB Y N 4 JYJ C17 C18 SING Y N 5 JYJ C12 C9 DOUB Y N 6 JYJ C16 C15 SING Y N 7 JYJ C18 C13 DOUB Y N 8 JYJ C11 C10 DOUB Y N 9 JYJ C4 N SING N N 10 JYJ C4 C5 SING N N 11 JYJ C9 C10 SING Y N 12 JYJ C9 C8 SING N N 13 JYJ N C7 SING N N 14 JYJ N C3 SING N N 15 JYJ C7 C6 SING N N 16 JYJ C15 C14 DOUB Y N 17 JYJ C8 N1 SING N N 18 JYJ C8 O DOUB N N 19 JYJ C5 N1 SING N N 20 JYJ C13 C14 SING Y N 21 JYJ C13 C2 SING N N 22 JYJ O1 C3 DOUB N N 23 JYJ C3 C2 SING N N 24 JYJ N1 C6 SING N N 25 JYJ C2 C SING N N 26 JYJ C2 C1 SING N N 27 JYJ C C1 SING N N 28 JYJ C1 H1 SING N N 29 JYJ C1 H2 SING N N 30 JYJ C4 H3 SING N N 31 JYJ C4 H4 SING N N 32 JYJ C5 H5 SING N N 33 JYJ C5 H6 SING N N 34 JYJ C6 H7 SING N N 35 JYJ C6 H8 SING N N 36 JYJ C10 H9 SING N N 37 JYJ C14 H10 SING N N 38 JYJ C18 H11 SING N N 39 JYJ C7 H12 SING N N 40 JYJ C7 H13 SING N N 41 JYJ C11 H14 SING N N 42 JYJ C12 H15 SING N N 43 JYJ C16 H16 SING N N 44 JYJ C15 H17 SING N N 45 JYJ C H18 SING N N 46 JYJ C H19 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 JYJ SMILES ACDLabs 12.01 "C1C(C1)(C(N2CCN(CC2)C(=O)c3ccsc3)=O)c4cccc(c4)Cl" JYJ InChI InChI 1.03 "InChI=1S/C19H19ClN2O2S/c20-16-3-1-2-15(12-16)19(5-6-19)18(24)22-9-7-21(8-10-22)17(23)14-4-11-25-13-14/h1-4,11-13H,5-10H2" JYJ InChIKey InChI 1.03 QLLWPYBYUHWDTN-UHFFFAOYSA-N JYJ SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4" JYJ SMILES CACTVS 3.385 "Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4" JYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4" JYJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4" # 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 JYJ "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone" JYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[1-(3-chlorophenyl)cyclopropyl]carbonylpiperazin-1-yl]-thiophen-3-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JYJ "Create component" 2018-10-22 RCSB JYJ "Initial release" 2019-01-16 RCSB #