data_6PM # _chem_comp.id 6PM _chem_comp.name "5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2016-09-02 _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 296.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PM _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 5K0G _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 6PM C01 C1 C 0 1 Y N N 10.380 -20.940 10.365 -3.083 1.471 -0.305 C01 6PM 1 6PM C02 C2 C 0 1 Y N N 10.921 -19.984 11.226 -3.045 0.172 0.114 C02 6PM 2 6PM C06 C3 C 0 1 N N N 8.323 -21.169 9.093 -4.864 3.203 -0.633 C06 6PM 3 6PM C07 C4 C 0 1 N N N 10.052 -17.662 12.114 -4.799 -1.572 0.910 C07 6PM 4 6PM N09 N1 N 0 1 Y N N 12.669 -19.392 13.082 -1.564 -1.558 1.234 N09 6PM 5 6PM C11 C5 C 0 1 Y N N 14.406 -20.569 12.543 0.136 -1.644 -0.158 C11 6PM 6 6PM C13 C6 C 0 1 N N S 15.780 -21.148 12.602 1.445 -2.005 -0.812 C13 6PM 7 6PM C15 C7 C 0 1 N N N 16.505 -20.576 13.759 1.283 -1.967 -2.333 C15 6PM 8 6PM C16 C8 C 0 1 Y N N 16.417 -23.509 12.120 3.632 -1.455 0.272 C16 6PM 9 6PM C17 C9 C 0 1 Y N N 16.202 -24.918 12.266 4.604 -0.551 0.655 C17 6PM 10 6PM C18 C10 C 0 1 Y N N 15.128 -25.392 13.060 4.448 0.797 0.369 C18 6PM 11 6PM C19 C11 C 0 1 Y N N 14.284 -24.518 13.689 3.315 1.234 -0.302 C19 6PM 12 6PM C20 C12 C 0 1 Y N N 14.505 -23.123 13.544 2.345 0.326 -0.682 C20 6PM 13 6PM C22 C13 C 0 1 N N N 16.080 -27.530 12.951 5.174 3.060 0.417 C22 6PM 14 6PM C03 C14 C 0 1 Y N N 9.950 -18.953 11.298 -4.367 -0.217 0.412 C03 6PM 15 6PM N04 N2 N 0 1 Y N N 8.951 -19.327 10.521 -5.151 0.802 0.181 N04 6PM 16 6PM N05 N3 N 0 1 Y N N 9.196 -20.478 9.985 -4.369 1.874 -0.265 N05 6PM 17 6PM C08 C15 C 0 1 Y N N 12.336 -20.052 11.980 -1.835 -0.674 0.234 C08 6PM 18 6PM N10 N4 N 0 1 Y N N 13.871 -19.697 13.398 -0.322 -2.145 0.960 N10 6PM 19 6PM C12 C16 C 0 1 Y N N 13.433 -20.843 11.579 -0.785 -0.713 -0.639 C12 6PM 20 6PM C14 C17 C 0 1 Y N N 15.586 -22.641 12.755 2.504 -1.017 -0.396 C14 6PM 21 6PM O21 O1 O 0 1 N N N 14.923 -26.766 13.197 5.402 1.688 0.745 O21 6PM 22 6PM H1 H1 H 0 1 N N N 10.836 -21.873 10.067 -2.237 2.069 -0.609 H1 6PM 23 6PM H2 H2 H 0 1 N N N 7.413 -20.572 8.934 -5.117 3.216 -1.693 H2 6PM 24 6PM H3 H3 H 0 1 N N N 8.832 -21.326 8.130 -5.753 3.435 -0.045 H3 6PM 25 6PM H4 H4 H 0 1 N N N 8.051 -22.142 9.527 -4.092 3.946 -0.434 H4 6PM 26 6PM H5 H5 H 0 1 N N N 9.144 -17.059 11.962 -4.779 -1.582 2.000 H5 6PM 27 6PM H6 H6 H 0 1 N N N 10.153 -17.910 13.181 -5.812 -1.780 0.564 H6 6PM 28 6PM H7 H7 H 0 1 N N N 10.932 -17.089 11.785 -4.121 -2.334 0.527 H7 6PM 29 6PM H8 H8 H 0 1 N N N 12.078 -18.760 13.583 -2.128 -1.745 2.001 H8 6PM 30 6PM H9 H9 H 0 1 N N N 16.322 -20.935 11.668 1.742 -3.007 -0.503 H9 6PM 31 6PM H10 H10 H 0 1 N N N 17.518 -21.002 13.804 0.986 -0.965 -2.642 H10 6PM 32 6PM H11 H11 H 0 1 N N N 16.571 -19.484 13.647 2.229 -2.228 -2.806 H11 6PM 33 6PM H12 H12 H 0 1 N N N 15.964 -20.817 14.686 0.517 -2.682 -2.635 H12 6PM 34 6PM H13 H13 H 0 1 N N N 17.230 -23.141 11.512 3.756 -2.505 0.491 H13 6PM 35 6PM H14 H14 H 0 1 N N N 16.858 -25.619 11.771 5.485 -0.894 1.178 H14 6PM 36 6PM H15 H15 H 0 1 N N N 13.462 -24.884 14.287 3.190 2.283 -0.526 H15 6PM 37 6PM H16 H16 H 0 1 N N N 13.847 -22.422 14.037 1.463 0.666 -1.204 H16 6PM 38 6PM H17 H17 H 0 1 N N N 15.848 -28.598 13.076 6.010 3.663 0.773 H17 6PM 39 6PM H18 H18 H 0 1 N N N 16.428 -27.348 11.923 5.085 3.165 -0.664 H18 6PM 40 6PM H19 H19 H 0 1 N N N 16.868 -27.241 13.661 4.254 3.399 0.892 H19 6PM 41 6PM H20 H20 H 0 1 N N N 13.504 -21.504 10.728 -0.688 -0.130 -1.543 H20 6PM 42 # 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 6PM C06 N05 SING N N 1 6PM N05 C01 SING Y N 2 6PM N05 N04 SING Y N 3 6PM C01 C02 DOUB Y N 4 6PM N04 C03 DOUB Y N 5 6PM C02 C03 SING Y N 6 6PM C02 C08 SING N N 7 6PM C03 C07 SING N N 8 6PM C12 C08 DOUB Y N 9 6PM C12 C11 SING Y N 10 6PM C08 N09 SING Y N 11 6PM C16 C17 DOUB Y N 12 6PM C16 C14 SING Y N 13 6PM C17 C18 SING Y N 14 6PM C11 C13 SING N N 15 6PM C11 N10 DOUB Y N 16 6PM C13 C14 SING N N 17 6PM C13 C15 SING N N 18 6PM C14 C20 DOUB Y N 19 6PM C22 O21 SING N N 20 6PM C18 O21 SING N N 21 6PM C18 C19 DOUB Y N 22 6PM N09 N10 SING Y N 23 6PM C20 C19 SING Y N 24 6PM C01 H1 SING N N 25 6PM C06 H2 SING N N 26 6PM C06 H3 SING N N 27 6PM C06 H4 SING N N 28 6PM C07 H5 SING N N 29 6PM C07 H6 SING N N 30 6PM C07 H7 SING N N 31 6PM N09 H8 SING N N 32 6PM C13 H9 SING N N 33 6PM C15 H10 SING N N 34 6PM C15 H11 SING N N 35 6PM C15 H12 SING N N 36 6PM C16 H13 SING N N 37 6PM C17 H14 SING N N 38 6PM C19 H15 SING N N 39 6PM C20 H16 SING N N 40 6PM C22 H17 SING N N 41 6PM C22 H18 SING N N 42 6PM C22 H19 SING N N 43 6PM C12 H20 SING N N 44 # 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 6PM SMILES ACDLabs 12.01 "c1c(c(C)nn1C)c3nnc(C(c2ccc(OC)cc2)C)c3" 6PM InChI InChI 1.03 "InChI=1S/C17H20N4O/c1-11(13-5-7-14(22-4)8-6-13)16-9-17(19-18-16)15-10-21(3)20-12(15)2/h5-11H,1-4H3,(H,18,19)/t11-/m0/s1" 6PM InChIKey InChI 1.03 MWUFWVBVAVNBCP-NSHDSACASA-N 6PM SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@H](C)c2cc([nH]n2)c3cn(C)nc3C" 6PM SMILES CACTVS 3.385 "COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3cn(C)nc3C" 6PM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C)c3ccc(cc3)OC" 6PM SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(cn(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC" # 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 6PM "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole" 6PM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[3-[(1~{S})-1-(4-methoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-1,3-dimethyl-pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PM "Create component" 2016-05-18 EBI 6PM "Initial release" 2016-09-07 RCSB #