data_5M6 # _chem_comp.id 5M6 _chem_comp.name "1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2016-03-04 _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 375.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5M6 _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 5EDE _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 5M6 N3 N1 N 0 1 Y N N 92.976 -8.816 14.086 -2.480 1.293 0.042 N3 5M6 1 5M6 C6 C1 C 0 1 Y N N 95.847 -6.888 12.450 1.385 1.601 -0.099 C6 5M6 2 5M6 C7 C2 C 0 1 Y N N 95.697 -8.103 11.956 0.699 2.750 -0.005 C7 5M6 3 5M6 C8 C3 C 0 1 Y N N 93.958 -10.053 12.611 -1.879 3.409 0.140 C8 5M6 4 5M6 C10 C4 C 0 1 Y N N 92.238 -8.437 15.190 -3.305 0.161 0.010 C10 5M6 5 5M6 C15 C5 C 0 1 Y N N 92.257 -7.135 15.681 -4.481 0.136 0.748 C15 5M6 6 5M6 C17 C6 C 0 1 Y N N 90.788 -7.816 17.462 -4.935 -2.075 -0.052 C17 5M6 7 5M6 C20 C7 C 0 1 Y N N 90.822 -9.096 16.957 -3.766 -2.051 -0.793 C20 5M6 8 5M6 C22 C8 C 0 1 N N N 94.379 -11.171 11.728 -1.922 4.913 0.225 C22 5M6 9 5M6 C24 C9 C 0 1 N N N 97.301 -4.879 8.253 6.847 -1.401 -0.497 C24 5M6 10 5M6 C1 C10 C 0 1 Y N N 93.956 -8.033 13.555 -1.112 1.293 -0.014 C1 5M6 11 5M6 C2 C11 C 0 1 Y N N 94.630 -8.787 12.594 -0.695 2.613 0.045 C2 5M6 12 5M6 N4 N2 N 0 1 Y N N 92.952 -10.064 13.473 -2.911 2.620 0.131 N4 5M6 13 5M6 S5 S1 S 0 1 Y N N 94.663 -6.435 13.693 0.286 0.232 -0.133 S5 5M6 14 5M6 C9 C12 C 0 1 N N N 96.758 -5.846 11.961 2.846 1.503 -0.165 C9 5M6 15 5M6 N11 N3 N 0 1 N N N 97.687 -6.115 10.996 3.437 0.295 -0.259 N11 5M6 16 5M6 O12 O1 O 0 1 N N N 96.549 -4.663 12.361 3.526 2.512 -0.135 O12 5M6 17 5M6 O13 O2 O 0 1 N N N 99.721 -4.407 8.319 4.925 -1.980 0.766 O13 5M6 18 5M6 C14 C13 C 0 1 Y N N 91.538 -9.439 15.827 -2.951 -0.936 -0.764 C14 5M6 19 5M6 C16 C14 C 0 1 N N N 98.583 -5.050 10.467 4.897 0.197 -0.325 C16 5M6 20 5M6 C18 C15 C 0 1 N N R 98.673 -5.233 8.928 5.305 -1.274 -0.426 C18 5M6 21 5M6 C19 C16 C 0 1 Y N N 91.494 -6.821 16.814 -5.293 -0.981 0.715 C19 5M6 22 5M6 CL1 CL1 CL 0 0 N N N 89.845 -7.492 18.953 -5.957 -3.477 -0.092 CL21 5M6 23 5M6 C23 C17 C 0 1 N N N 99.199 -3.839 7.064 5.920 -2.957 1.094 C23 5M6 24 5M6 C25 C18 C 0 1 N N N 97.641 -3.710 7.239 7.051 -2.841 0.049 C25 5M6 25 5M6 H1 H1 H 0 1 N N N 96.307 -8.522 11.169 1.186 3.713 0.031 H1 5M6 26 5M6 H2 H2 H 0 1 N N N 92.852 -6.376 15.195 -4.761 0.990 1.348 H2 5M6 27 5M6 H3 H3 H 0 1 N N N 90.264 -9.867 17.467 -3.491 -2.905 -1.395 H3 5M6 28 5M6 H4 H4 H 0 1 N N N 93.721 -12.037 11.893 -1.899 5.219 1.271 H4 5M6 29 5M6 H5 H5 H 0 1 N N N 94.311 -10.854 10.677 -1.061 5.332 -0.295 H5 5M6 30 5M6 H6 H6 H 0 1 N N N 95.417 -11.451 11.960 -2.839 5.277 -0.239 H6 5M6 31 5M6 H7 H7 H 0 1 N N N 96.574 -4.540 9.006 7.202 -1.317 -1.524 H7 5M6 32 5M6 H8 H8 H 0 1 N N N 96.896 -5.751 7.718 7.332 -0.665 0.145 H8 5M6 33 5M6 H9 H9 H 0 1 N N N 97.767 -7.045 10.638 2.895 -0.509 -0.283 H9 5M6 34 5M6 H10 H10 H 0 1 N N N 91.549 -10.453 15.457 -2.039 -0.918 -1.342 H10 5M6 35 5M6 H11 H11 H 0 1 N N N 99.583 -5.145 10.915 5.258 0.735 -1.201 H11 5M6 36 5M6 H12 H12 H 0 1 N N N 98.168 -4.059 10.703 5.331 0.633 0.575 H12 5M6 37 5M6 H13 H13 H 0 1 N N N 98.885 -6.293 8.723 4.847 -1.735 -1.301 H13 5M6 38 5M6 H14 H14 H 0 1 N N N 91.458 -5.805 17.179 -6.207 -1.000 1.289 H14 5M6 39 5M6 H15 H15 H 0 1 N N N 99.432 -4.506 6.221 6.316 -2.761 2.090 H15 5M6 40 5M6 H16 H16 H 0 1 N N N 99.643 -2.849 6.882 5.484 -3.956 1.057 H16 5M6 41 5M6 H17 H17 H 0 1 N N N 97.370 -2.730 7.659 6.924 -3.578 -0.744 H17 5M6 42 5M6 H18 H18 H 0 1 N N N 97.122 -3.854 6.280 8.028 -2.942 0.522 H18 5M6 43 # 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 5M6 C23 C25 SING N N 1 5M6 C23 O13 SING N N 2 5M6 C25 C24 SING N N 3 5M6 C24 C18 SING N N 4 5M6 O13 C18 SING N N 5 5M6 C18 C16 SING N N 6 5M6 C16 N11 SING N N 7 5M6 N11 C9 SING N N 8 5M6 C22 C8 SING N N 9 5M6 C7 C6 DOUB Y N 10 5M6 C7 C2 SING Y N 11 5M6 C9 O12 DOUB N N 12 5M6 C9 C6 SING N N 13 5M6 C6 S5 SING Y N 14 5M6 C2 C8 SING Y N 15 5M6 C2 C1 DOUB Y N 16 5M6 C8 N4 DOUB Y N 17 5M6 N4 N3 SING Y N 18 5M6 C1 S5 SING Y N 19 5M6 C1 N3 SING Y N 20 5M6 N3 C10 SING N N 21 5M6 C10 C15 DOUB Y N 22 5M6 C10 C14 SING Y N 23 5M6 C15 C19 SING Y N 24 5M6 C14 C20 DOUB Y N 25 5M6 C19 C17 DOUB Y N 26 5M6 C20 C17 SING Y N 27 5M6 C17 CL1 SING N N 28 5M6 C7 H1 SING N N 29 5M6 C15 H2 SING N N 30 5M6 C20 H3 SING N N 31 5M6 C22 H4 SING N N 32 5M6 C22 H5 SING N N 33 5M6 C22 H6 SING N N 34 5M6 C24 H7 SING N N 35 5M6 C24 H8 SING N N 36 5M6 N11 H9 SING N N 37 5M6 C14 H10 SING N N 38 5M6 C16 H11 SING N N 39 5M6 C16 H12 SING N N 40 5M6 C18 H13 SING N N 41 5M6 C19 H14 SING N N 42 5M6 C23 H15 SING N N 43 5M6 C23 H16 SING N N 44 5M6 C25 H17 SING N N 45 5M6 C25 H18 SING N N 46 # 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 5M6 InChI InChI 1.03 "InChI=1S/C18H18ClN3O2S/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,23)/t14-/m1/s1" 5M6 InChIKey InChI 1.03 FLUPQHODHFEJEZ-CQSZACIVSA-N 5M6 SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H]4CCCO4" 5M6 SMILES CACTVS 3.385 "Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[CH]4CCCO4" 5M6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NC[C@H]4CCCO4" 5M6 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NCC4CCCO4" # 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 5M6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5M6 "Create component" 2015-10-22 EBI 5M6 "Initial release" 2016-03-09 RCSB #