data_10K # _chem_comp.id 10K _chem_comp.name "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-05 _chem_comp.pdbx_modified_date 2013-04-26 _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 323.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10K _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 3RCU _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 10K O O O 0 1 N N N 2.436 -8.021 -27.806 1.379 -0.372 0.094 O 10K 1 10K S S S 0 1 Y N N 4.095 -13.335 -32.854 -5.412 1.034 -1.128 S 10K 2 10K C1 C1 C 0 1 Y N N 4.606 -13.800 -34.408 -6.671 1.594 -0.036 C1 10K 3 10K N1 N1 N 0 1 N N N 2.986 -6.182 -29.053 2.875 -1.990 -0.164 N1 10K 4 10K C2 C2 C 0 1 Y N N 5.292 -12.818 -35.052 -6.380 1.227 1.215 C2 10K 5 10K N2 N2 N 0 1 Y N N 1.781 -4.156 -29.344 5.251 -1.395 -0.073 N2 10K 6 10K C3 C3 C 0 1 Y N N 5.407 -11.620 -34.249 -5.203 0.520 1.358 C3 10K 7 10K N3 N3 N 0 1 Y N N 0.623 -3.661 -28.876 5.973 -0.210 0.113 N3 10K 8 10K C4 C4 C 0 1 Y N N 4.799 -11.752 -33.037 -4.530 0.310 0.210 C4 10K 9 10K C5 C5 C 0 1 Y N N 4.709 -10.760 -31.979 -3.248 -0.417 0.093 C5 10K 10 10K C6 C6 C 0 1 Y N N 4.444 -11.164 -30.645 -2.642 -0.573 -1.155 C6 10K 11 10K C7 C7 C 0 1 Y N N 4.403 -10.236 -29.598 -1.445 -1.252 -1.257 C7 10K 12 10K C8 C8 C 0 1 Y N N 4.645 -8.871 -29.882 -0.846 -1.778 -0.126 C8 10K 13 10K C9 C9 C 0 1 Y N N 4.887 -8.451 -31.191 -1.442 -1.628 1.114 C9 10K 14 10K C10 C10 C 0 1 Y N N 4.920 -9.372 -32.251 -2.636 -0.946 1.230 C10 10K 15 10K C11 C11 C 0 1 N N N 4.678 -7.913 -28.761 0.460 -2.519 -0.245 C11 10K 16 10K C12 C12 C 0 1 N N N 3.255 -7.405 -28.475 1.604 -1.549 -0.093 C12 10K 17 10K C13 C13 C 0 1 Y N N 1.837 -5.441 -28.902 3.933 -1.092 -0.023 C13 10K 18 10K C14 C14 C 0 1 Y N N -0.098 -4.589 -28.138 5.121 0.771 0.270 C14 10K 19 10K C15 C15 C 0 1 Y N N 0.661 -5.759 -28.131 3.828 0.248 0.189 C15 10K 20 10K C16 C16 C 0 1 N N N -1.379 -4.210 -27.541 5.475 2.219 0.498 C16 10K 21 10K C17 C17 C 0 1 N N N -1.780 -4.702 -26.161 4.374 3.258 0.278 C17 10K 22 10K C18 C18 C 0 1 N N N -2.469 -5.257 -27.377 5.522 3.136 -0.726 C18 10K 23 10K H1 H1 H 0 1 N N N 4.407 -14.771 -34.837 -7.548 2.152 -0.331 H1 10K 24 10K HN1 HN1 H 0 1 N N N 3.697 -5.795 -29.640 3.055 -2.931 -0.313 HN1 10K 25 10K H2 H2 H 0 1 N N N 5.703 -12.920 -36.046 -7.017 1.467 2.053 H2 10K 26 10K H3 H3 H 0 1 N N N 5.916 -10.724 -34.573 -4.850 0.164 2.315 H3 10K 27 10K H6 H6 H 0 1 N N N 4.270 -12.209 -30.433 -3.108 -0.163 -2.038 H6 10K 28 10K H7 H7 H 0 1 N N N 4.190 -10.557 -28.589 -0.975 -1.373 -2.221 H7 10K 29 10K H9 H9 H 0 1 N N N 5.051 -7.403 -31.392 -0.970 -2.041 1.992 H9 10K 30 10K H10 H10 H 0 1 N N N 5.103 -9.035 -33.261 -3.098 -0.825 2.199 H10 10K 31 10K H11 H11 H 0 1 N N N 5.076 -8.412 -27.865 0.521 -3.277 0.536 H11 10K 32 10K H11A H11A H 0 0 N N N 5.324 -7.063 -29.025 0.518 -2.999 -1.222 H11A 10K 33 10K H15 H15 H 0 1 N N N 0.421 -6.697 -27.653 2.908 0.807 0.279 H15 10K 34 10K H16 H16 H 0 1 N N N -1.297 -3.220 -28.014 6.193 2.407 1.296 H16 10K 35 10K H17 H17 H 0 1 N N N -1.191 -5.204 -25.379 3.394 2.895 -0.032 H17 10K 36 10K H17A H17A H 0 0 N N N -2.183 -4.157 -25.295 4.367 4.130 0.931 H17A 10K 37 10K H18 H18 H 0 1 N N N -3.529 -5.242 -27.671 6.271 3.928 -0.732 H18 10K 38 10K H18A H18A H 0 0 N N N -2.537 -6.288 -27.756 5.298 2.692 -1.696 H18A 10K 39 10K HN2 HN2 H 0 1 N N N 2.460 -3.679 -29.901 5.628 -2.277 -0.217 HN2 10K 40 # 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 10K C12 O DOUB N N 1 10K C1 S SING Y N 2 10K C4 S SING Y N 3 10K C2 C1 DOUB Y N 4 10K C1 H1 SING N N 5 10K N1 C13 SING N N 6 10K N1 C12 SING N N 7 10K N1 HN1 SING N N 8 10K C2 C3 SING Y N 9 10K C2 H2 SING N N 10 10K N2 C13 SING Y N 11 10K N2 N3 SING Y N 12 10K C3 C4 DOUB Y N 13 10K C3 H3 SING N N 14 10K N3 C14 DOUB Y N 15 10K C4 C5 SING Y N 16 10K C10 C5 DOUB Y N 17 10K C5 C6 SING Y N 18 10K C6 C7 DOUB Y N 19 10K C6 H6 SING N N 20 10K C8 C7 SING Y N 21 10K C7 H7 SING N N 22 10K C9 C8 DOUB Y N 23 10K C8 C11 SING N N 24 10K C10 C9 SING Y N 25 10K C9 H9 SING N N 26 10K C10 H10 SING N N 27 10K C11 C12 SING N N 28 10K C11 H11 SING N N 29 10K C11 H11A SING N N 30 10K C13 C15 DOUB Y N 31 10K C14 C15 SING Y N 32 10K C14 C16 SING N N 33 10K C15 H15 SING N N 34 10K C16 C18 SING N N 35 10K C16 C17 SING N N 36 10K C16 H16 SING N N 37 10K C18 C17 SING N N 38 10K C17 H17 SING N N 39 10K C17 H17A SING N N 40 10K C18 H18 SING N N 41 10K C18 H18A SING N N 42 10K N2 HN2 SING N N 43 # 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 10K SMILES ACDLabs 12.01 "O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4" 10K SMILES_CANONICAL CACTVS 3.370 "O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4" 10K SMILES CACTVS 3.370 "O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4" 10K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4" 10K SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4" 10K InChI InChI 1.03 "InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)" 10K InChIKey InChI 1.03 LQBKAYJFACGUCC-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 10K "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide" 10K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(4-thiophen-2-ylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10K "Create component" 2011-04-05 RCSB 10K "Modify aromatic_flag" 2011-06-04 RCSB 10K "Modify descriptor" 2011-06-04 RCSB 10K "Initial release" 2013-05-01 RCSB #