data_6P0 # _chem_comp.id 6P0 _chem_comp.name "5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2016-05-17 _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 308.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6P0 _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 5K0N _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 6P0 C01 C1 C 0 1 N N N 16.361 -30.151 44.675 -1.564 2.636 1.624 C01 6P0 1 6P0 C02 C2 C 0 1 N N N 15.546 -31.094 45.543 -1.407 1.796 0.355 C02 6P0 2 6P0 C04 C3 C 0 1 Y N N 10.741 -31.066 48.989 3.784 -0.460 1.235 C04 6P0 3 6P0 C05 C4 C 0 1 Y N N 11.747 -30.059 48.918 3.258 -0.173 0.008 C05 6P0 4 6P0 C06 C5 C 0 1 Y N N 11.239 -28.967 49.706 4.083 -0.780 -0.961 C06 6P0 5 6P0 C10 C6 C 0 1 N N N 11.906 -27.621 49.987 3.883 -0.726 -2.453 C10 6P0 6 6P0 C11 C7 C 0 1 Y N N 13.065 -30.123 48.164 2.041 0.629 -0.257 C11 6P0 7 6P0 C15 C8 C 0 1 Y N N 13.331 -30.889 46.979 0.880 0.599 0.462 C15 6P0 8 6P0 C16 C9 C 0 1 Y N N 14.996 -32.320 44.818 -2.412 0.698 0.118 C16 6P0 9 6P0 C17 C10 C 0 1 Y N N 15.265 -33.586 45.328 -2.395 -0.008 -1.070 C17 6P0 10 6P0 C18 C11 C 0 1 Y N N 14.761 -34.716 44.668 -3.315 -1.014 -1.290 C18 6P0 11 6P0 C19 C12 C 0 1 Y N N 13.997 -34.566 43.503 -4.258 -1.316 -0.318 C19 6P0 12 6P0 C20 C13 C 0 1 Y N N 13.723 -33.286 43.003 -4.273 -0.606 0.874 C20 6P0 13 6P0 C21 C14 C 0 1 Y N N 14.228 -32.158 43.663 -3.346 0.396 1.091 C21 6P0 14 6P0 C23 C15 C 0 1 N N N 12.616 -35.438 41.732 -6.104 -2.561 0.513 C23 6P0 15 6P0 C03 C16 C 0 1 N N N 17.043 -30.972 45.746 -1.902 3.240 0.260 C03 6P0 16 6P0 N07 N1 N 0 1 Y N N 10.057 -29.356 50.161 5.053 -1.396 -0.338 N07 6P0 17 6P0 N08 N2 N 0 1 Y N N 9.755 -30.559 49.754 4.887 -1.211 1.039 N08 6P0 18 6P0 C09 C17 C 0 1 N N N 8.538 -31.242 50.102 5.765 -1.736 2.088 C09 6P0 19 6P0 N12 N3 N 0 1 Y N N 14.172 -29.480 48.513 1.875 1.536 -1.259 N12 6P0 20 6P0 N13 N4 N 0 1 Y N N 15.119 -29.746 47.649 0.582 2.063 -1.148 N13 6P0 21 6P0 C14 C18 C 0 1 Y N N 14.703 -30.591 46.713 -0.006 1.508 -0.119 C14 6P0 22 6P0 O22 O1 O 0 1 N N N 13.482 -35.717 42.836 -5.164 -2.305 -0.532 O22 6P0 23 6P0 H1 H1 H 0 1 N N N 16.527 -30.386 43.613 -2.395 2.395 2.287 H1 6P0 24 6P0 H2 H2 H 0 1 N N N 16.258 -29.063 44.798 -0.655 2.980 2.116 H2 6P0 25 6P0 H3 H3 H 0 1 N N N 10.764 -32.040 48.523 3.392 -0.140 2.188 H3 6P0 26 6P0 H4 H4 H 0 1 N N N 11.252 -27.015 50.631 4.408 0.140 -2.859 H4 6P0 27 6P0 H5 H5 H 0 1 N N N 12.868 -27.787 50.494 4.279 -1.635 -2.906 H5 6P0 28 6P0 H6 H6 H 0 1 N N N 12.079 -27.092 49.038 2.819 -0.642 -2.674 H6 6P0 29 6P0 H7 H7 H 0 1 N N N 12.661 -31.531 46.426 0.683 -0.019 1.325 H7 6P0 30 6P0 H8 H8 H 0 1 N N N 15.857 -33.698 46.224 -1.662 0.227 -1.827 H8 6P0 31 6P0 H9 H9 H 0 1 N N N 14.962 -35.703 45.058 -3.302 -1.566 -2.219 H9 6P0 32 6P0 H10 H10 H 0 1 N N N 13.124 -33.169 42.112 -5.005 -0.839 1.633 H10 6P0 33 6P0 H11 H11 H 0 1 N N N 14.024 -31.169 43.281 -3.357 0.949 2.019 H11 6P0 34 6P0 H12 H12 H 0 1 N N N 12.273 -36.383 41.286 -6.769 -3.372 0.214 H12 6P0 35 6P0 H13 H13 H 0 1 N N N 11.747 -34.862 42.084 -5.571 -2.844 1.421 H13 6P0 36 6P0 H14 H14 H 0 1 N N N 13.162 -34.853 40.977 -6.691 -1.662 0.702 H14 6P0 37 6P0 H15 H15 H 0 1 N N N 17.705 -31.803 45.463 -2.955 3.397 0.025 H15 6P0 38 6P0 H16 H16 H 0 1 N N N 17.437 -30.480 46.648 -1.214 3.982 -0.146 H16 6P0 39 6P0 H17 H17 H 0 1 N N N 7.927 -30.596 50.749 5.412 -2.719 2.399 H17 6P0 40 6P0 H18 H18 H 0 1 N N N 7.977 -31.480 49.186 6.781 -1.821 1.702 H18 6P0 41 6P0 H19 H19 H 0 1 N N N 8.780 -32.173 50.636 5.756 -1.059 2.942 H19 6P0 42 6P0 H20 H20 H 0 1 N N N 14.268 -28.885 49.311 2.534 1.775 -1.930 H20 6P0 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 6P0 C23 O22 SING N N 1 6P0 O22 C19 SING N N 2 6P0 C20 C19 DOUB Y N 3 6P0 C20 C21 SING Y N 4 6P0 C19 C18 SING Y N 5 6P0 C21 C16 DOUB Y N 6 6P0 C18 C17 DOUB Y N 7 6P0 C01 C02 SING N N 8 6P0 C01 C03 SING N N 9 6P0 C16 C17 SING Y N 10 6P0 C16 C02 SING N N 11 6P0 C02 C03 SING N N 12 6P0 C02 C14 SING N N 13 6P0 C14 C15 SING Y N 14 6P0 C14 N13 DOUB Y N 15 6P0 C15 C11 DOUB Y N 16 6P0 N13 N12 SING Y N 17 6P0 C11 N12 SING Y N 18 6P0 C11 C05 SING N N 19 6P0 C05 C04 DOUB Y N 20 6P0 C05 C06 SING Y N 21 6P0 C04 N08 SING Y N 22 6P0 C06 C10 SING N N 23 6P0 C06 N07 DOUB Y N 24 6P0 N08 C09 SING N N 25 6P0 N08 N07 SING Y N 26 6P0 C01 H1 SING N N 27 6P0 C01 H2 SING N N 28 6P0 C04 H3 SING N N 29 6P0 C10 H4 SING N N 30 6P0 C10 H5 SING N N 31 6P0 C10 H6 SING N N 32 6P0 C15 H7 SING N N 33 6P0 C17 H8 SING N N 34 6P0 C18 H9 SING N N 35 6P0 C20 H10 SING N N 36 6P0 C21 H11 SING N N 37 6P0 C23 H12 SING N N 38 6P0 C23 H13 SING N N 39 6P0 C23 H14 SING N N 40 6P0 C03 H15 SING N N 41 6P0 C03 H16 SING N N 42 6P0 C09 H17 SING N N 43 6P0 C09 H18 SING N N 44 6P0 C09 H19 SING N N 45 6P0 N12 H20 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 6P0 SMILES ACDLabs 12.01 "C1C(C1)(c3cc(c2cn(nc2C)C)nn3)c4ccc(cc4)OC" 6P0 InChI InChI 1.03 "InChI=1S/C18H20N4O/c1-12-15(11-22(2)21-12)16-10-17(20-19-16)18(8-9-18)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)" 6P0 InChIKey InChI 1.03 ZLBUFDZQBDNLRH-UHFFFAOYSA-N 6P0 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4cn(C)nc4C" 6P0 SMILES CACTVS 3.385 "COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4cn(C)nc4C" 6P0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC" 6P0 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)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 6P0 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole" 6P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[3-[1-(4-methoxyphenyl)cyclopropyl]-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 6P0 "Create component" 2016-05-17 EBI 6P0 "Initial release" 2016-09-07 RCSB #