data_3H5 # _chem_comp.id 3H5 _chem_comp.name "N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-19 _chem_comp.pdbx_modified_date 2015-02-27 _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 255.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3H5 _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 4W5B _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 3H5 C11 C1 C 0 1 Y N N -11.078 -51.399 -16.338 1.126 -0.515 -0.000 C11 3H5 1 3H5 C13 C2 C 0 1 Y N N -9.851 -51.912 -18.146 3.095 0.497 -0.002 C13 3H5 2 3H5 C14 C3 C 0 1 Y N N -9.280 -52.460 -19.352 4.199 1.336 -0.004 C14 3H5 3 3H5 C15 C4 C 0 1 Y N N -8.042 -51.982 -19.847 5.469 0.798 -0.004 C15 3H5 4 3H5 C16 C5 C 0 1 Y N N -7.379 -50.962 -19.159 5.650 -0.577 -0.001 C16 3H5 5 3H5 C01 C6 C 0 1 N N N -16.567 -52.875 -15.137 -3.322 2.573 0.003 C01 3H5 6 3H5 C02 C7 C 0 1 Y N N -15.753 -52.031 -14.186 -3.549 1.083 0.003 C02 3H5 7 3H5 N03 N1 N 0 1 Y N N -16.285 -51.413 -13.121 -4.708 0.484 -0.003 N03 3H5 8 3H5 N04 N2 N 0 1 Y N N -15.281 -50.725 -12.453 -4.503 -0.900 -0.002 N04 3H5 9 3H5 C05 C8 C 0 1 N N N -15.444 -49.936 -11.245 -5.554 -1.921 -0.006 C05 3H5 10 3H5 C06 C9 C 0 1 Y N N -14.129 -50.915 -13.117 -3.181 -1.135 0.005 C06 3H5 11 3H5 C07 C10 C 0 1 Y N N -14.364 -51.759 -14.214 -2.544 0.090 0.002 C07 3H5 12 3H5 C08 C11 C 0 1 N N N -13.324 -52.160 -15.229 -1.088 0.319 0.001 C08 3H5 13 3H5 O09 O1 O 0 1 N N N -13.445 -53.143 -15.939 -0.651 1.454 0.001 O09 3H5 14 3H5 N10 N3 N 0 1 N N N -12.162 -51.295 -15.366 -0.241 -0.730 0.000 N10 3H5 15 3H5 N12 N4 N 0 1 Y N N -11.039 -52.188 -17.428 1.727 0.711 -0.001 N12 3H5 16 3H5 C17 C12 C 0 1 Y N N -7.931 -50.409 -17.988 4.565 -1.425 0.002 C17 3H5 17 3H5 C18 C13 C 0 1 Y N N -9.191 -50.907 -17.473 3.272 -0.896 0.002 C18 3H5 18 3H5 N19 N5 N 0 1 Y N N -9.979 -50.593 -16.362 2.034 -1.457 0.005 N19 3H5 19 3H5 H1 H1 H 0 1 N N N -9.802 -53.243 -19.883 4.065 2.408 -0.007 H1 3H5 20 3H5 H2 H2 H 0 1 N N N -7.615 -52.401 -20.746 6.329 1.452 -0.006 H2 3H5 21 3H5 H3 H3 H 0 1 N N N -6.434 -50.594 -19.530 6.650 -0.986 -0.000 H3 3H5 22 3H5 H4 H4 H 0 1 N N N -17.617 -52.887 -14.811 -3.272 2.933 1.031 H4 3H5 23 3H5 H5 H5 H 0 1 N N N -16.503 -52.451 -16.150 -2.385 2.798 -0.507 H5 3H5 24 3H5 H6 H6 H 0 1 N N N -16.174 -53.902 -15.144 -4.145 3.066 -0.515 H6 3H5 25 3H5 H7 H7 H 0 1 N N N -16.497 -49.962 -10.929 -5.810 -2.174 -1.035 H7 3H5 26 3H5 H8 H8 H 0 1 N N N -14.811 -50.352 -10.447 -5.197 -2.812 0.509 H8 3H5 27 3H5 H9 H9 H 0 1 N N N -15.146 -48.896 -11.444 -6.437 -1.536 0.504 H9 3H5 28 3H5 H10 H10 H 0 1 N N N -13.174 -50.487 -12.850 -2.704 -2.104 0.007 H10 3H5 29 3H5 H11 H11 H 0 1 N N N -12.098 -50.538 -14.716 -0.590 -1.635 0.001 H11 3H5 30 3H5 H12 H12 H 0 1 N N N -11.734 -52.858 -17.687 1.279 1.571 -0.001 H12 3H5 31 3H5 H13 H13 H 0 1 N N N -7.415 -49.613 -17.473 4.714 -2.494 0.003 H13 3H5 32 # 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 3H5 C15 C14 DOUB Y N 1 3H5 C15 C16 SING Y N 2 3H5 C14 C13 SING Y N 3 3H5 C16 C17 DOUB Y N 4 3H5 C13 C18 DOUB Y N 5 3H5 C13 N12 SING Y N 6 3H5 C17 C18 SING Y N 7 3H5 C18 N19 SING Y N 8 3H5 N12 C11 SING Y N 9 3H5 N19 C11 DOUB Y N 10 3H5 C11 N10 SING N N 11 3H5 O09 C08 DOUB N N 12 3H5 N10 C08 SING N N 13 3H5 C08 C07 SING N N 14 3H5 C01 C02 SING N N 15 3H5 C07 C02 SING Y N 16 3H5 C07 C06 DOUB Y N 17 3H5 C02 N03 DOUB Y N 18 3H5 N03 N04 SING Y N 19 3H5 C06 N04 SING Y N 20 3H5 N04 C05 SING N N 21 3H5 C14 H1 SING N N 22 3H5 C15 H2 SING N N 23 3H5 C16 H3 SING N N 24 3H5 C01 H4 SING N N 25 3H5 C01 H5 SING N N 26 3H5 C01 H6 SING N N 27 3H5 C05 H7 SING N N 28 3H5 C05 H8 SING N N 29 3H5 C05 H9 SING N N 30 3H5 C06 H10 SING N N 31 3H5 N10 H11 SING N N 32 3H5 N12 H12 SING N N 33 3H5 C17 H13 SING N N 34 # 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 3H5 SMILES ACDLabs 12.01 "O=C(c1cn(nc1C)C)Nc3nc2ccccc2n3" 3H5 InChI InChI 1.03 "InChI=1S/C13H13N5O/c1-8-9(7-18(2)17-8)12(19)16-13-14-10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H2,14,15,16,19)" 3H5 InChIKey InChI 1.03 ATWRDFSNOOXDOA-UHFFFAOYSA-N 3H5 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1" 3H5 SMILES CACTVS 3.385 "Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1" 3H5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(cn(n1)C)C(=O)Nc2[nH]c3ccccc3n2" 3H5 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(cn(n1)C)C(=O)Nc2[nH]c3ccccc3n2" # 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 3H5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide" 3H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-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 3H5 "Create component" 2014-08-19 RCSB 3H5 "Modify descriptor" 2014-09-05 RCSB 3H5 "Initial release" 2015-03-04 RCSB #