data_3H6 # _chem_comp.id 3H6 _chem_comp.name "N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 F 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 2015-04-03 _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 321.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3H6 _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 4W5C _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 3H6 C11 C1 C 0 1 Y N N 4.807 32.307 -20.117 3.612 0.850 0.091 C11 3H6 1 3H6 C13 C2 C 0 1 Y N N -0.858 30.944 -20.999 -1.291 -1.961 -0.004 C13 3H6 2 3H6 C14 C3 C 0 1 Y N N -1.769 31.222 -22.039 -1.344 -3.340 -0.008 C14 3H6 3 3H6 C17 C4 C 0 1 Y N N -1.524 30.081 -20.106 -2.680 -1.493 -0.036 C17 3H6 4 3H6 C18 C5 C 0 1 Y N N -0.970 29.588 -18.981 -3.136 -0.083 -0.040 C18 3H6 5 3H6 C10 C6 C 0 1 Y N N 6.228 32.331 -20.446 4.244 2.082 0.181 C10 3H6 6 3H6 N12 N1 N 0 1 Y N N 3.800 31.363 -20.288 2.287 0.448 0.096 N12 3H6 7 3H6 O01 O1 O 0 1 N N N 1.022 32.114 -21.863 -0.177 0.083 0.135 O01 3H6 8 3H6 C02 C7 C 0 1 N N N 0.560 31.488 -20.897 -0.079 -1.125 0.031 C02 3H6 9 3H6 N03 N2 N 0 1 N N N 1.392 31.309 -19.746 1.138 -1.698 -0.051 N03 3H6 10 3H6 C04 C8 C 0 1 Y N N 2.652 31.882 -19.779 2.276 -0.912 -0.017 C04 3H6 11 3H6 N05 N3 N 0 1 Y N N 2.907 33.131 -19.306 3.503 -1.362 -0.090 N05 3H6 12 3H6 C06 C9 C 0 1 Y N N 4.236 33.413 -19.500 4.375 -0.323 -0.029 C06 3H6 13 3H6 C07 C10 C 0 1 Y N N 5.010 34.571 -19.188 5.769 -0.236 -0.056 C07 3H6 14 3H6 C08 C11 C 0 1 Y N N 6.384 34.596 -19.505 6.380 0.995 0.034 C08 3H6 15 3H6 C09 C12 C 0 1 Y N N 6.989 33.462 -20.138 5.621 2.150 0.152 C09 3H6 16 3H6 N15 N4 N 0 1 Y N N -2.942 30.549 -21.777 -2.635 -3.702 -0.045 N15 3H6 17 3H6 N16 N5 N 0 1 Y N N -2.783 29.856 -20.589 -3.443 -2.562 -0.062 N16 3H6 18 3H6 C19 C13 C 0 1 Y N N 0.172 28.753 -19.084 -2.507 0.854 -0.858 C19 3H6 19 3H6 C20 C14 C 0 1 Y N N 0.771 28.256 -17.903 -2.935 2.165 -0.859 C20 3H6 20 3H6 C21 C15 C 0 1 Y N N 0.246 28.574 -16.666 -3.990 2.552 -0.048 C21 3H6 21 3H6 F22 F1 F 0 1 N N N 0.836 28.091 -15.558 -4.406 3.837 -0.052 F22 3H6 22 3H6 C23 C16 C 0 1 Y N N -0.874 29.390 -16.568 -4.619 1.625 0.767 C23 3H6 23 3H6 C24 C17 C 0 1 Y N N -1.487 29.902 -17.764 -4.201 0.310 0.770 C24 3H6 24 3H6 H1 H1 H 0 1 N N N -1.580 31.854 -22.894 -0.496 -4.009 0.014 H1 3H6 25 3H6 H2 H2 H 0 1 N N N 6.689 31.480 -20.925 3.659 2.985 0.273 H2 3H6 26 3H6 H3 H3 H 0 1 N N N 3.903 30.462 -20.710 1.511 1.026 0.167 H3 3H6 27 3H6 H4 H4 H 0 1 N N N 1.076 30.791 -18.951 1.216 -2.661 -0.133 H4 3H6 28 3H6 H6 H6 H 0 1 N N N 4.546 35.423 -18.712 6.366 -1.131 -0.148 H6 3H6 29 3H6 H7 H7 H 0 1 N N N 6.978 35.467 -19.271 7.457 1.061 0.012 H7 3H6 30 3H6 H8 H8 H 0 1 N N N 8.042 33.481 -20.379 6.112 3.109 0.221 H8 3H6 31 3H6 H9 H9 H 0 1 N N N -3.765 30.559 -22.346 -2.958 -4.616 -0.056 H9 3H6 32 3H6 H10 H10 H 0 1 N N N 0.579 28.500 -20.052 -1.684 0.553 -1.491 H10 3H6 33 3H6 H11 H11 H 0 1 N N N 1.644 27.624 -17.969 -2.447 2.891 -1.492 H11 3H6 34 3H6 H12 H12 H 0 1 N N N -1.282 29.638 -15.599 -5.441 1.931 1.397 H12 3H6 35 3H6 H13 H13 H 0 1 N N N -2.358 30.536 -17.695 -4.694 -0.413 1.402 H13 3H6 36 # 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 3H6 C14 N15 SING Y N 1 3H6 C14 C13 DOUB Y N 2 3H6 O01 C02 DOUB N N 3 3H6 N15 N16 SING Y N 4 3H6 C13 C02 SING N N 5 3H6 C13 C17 SING Y N 6 3H6 C02 N03 SING N N 7 3H6 N16 C17 DOUB Y N 8 3H6 C10 C09 DOUB Y N 9 3H6 C10 C11 SING Y N 10 3H6 N12 C11 SING Y N 11 3H6 N12 C04 SING Y N 12 3H6 C09 C08 SING Y N 13 3H6 C11 C06 DOUB Y N 14 3H6 C17 C18 SING N N 15 3H6 C04 N03 SING N N 16 3H6 C04 N05 DOUB Y N 17 3H6 C08 C07 DOUB Y N 18 3H6 C06 N05 SING Y N 19 3H6 C06 C07 SING Y N 20 3H6 C19 C18 DOUB Y N 21 3H6 C19 C20 SING Y N 22 3H6 C18 C24 SING Y N 23 3H6 C20 C21 DOUB Y N 24 3H6 C24 C23 DOUB Y N 25 3H6 C21 C23 SING Y N 26 3H6 C21 F22 SING N N 27 3H6 C14 H1 SING N N 28 3H6 C10 H2 SING N N 29 3H6 N12 H3 SING N N 30 3H6 N03 H4 SING N N 31 3H6 C07 H6 SING N N 32 3H6 C08 H7 SING N N 33 3H6 C09 H8 SING N N 34 3H6 N15 H9 SING N N 35 3H6 C19 H10 SING N N 36 3H6 C20 H11 SING N N 37 3H6 C23 H12 SING N N 38 3H6 C24 H13 SING N N 39 # 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 3H6 SMILES ACDLabs 12.01 "Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4" 3H6 InChI InChI 1.03 "InChI=1S/C17H12FN5O/c18-11-7-5-10(6-8-11)15-12(9-19-23-15)16(24)22-17-20-13-3-1-2-4-14(13)21-17/h1-9H,(H,19,23)(H2,20,21,22,24)" 3H6 InChIKey InChI 1.03 NATFUWRFXYXTFK-UHFFFAOYSA-N 3H6 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3" 3H6 SMILES CACTVS 3.385 "Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3" 3H6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F" 3H6 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F" # 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 3H6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide" 3H6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-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 3H6 "Other modification" 2014-08-19 RCSB 3H6 "Modify descriptor" 2014-09-05 RCSB 3H6 "Initial release" 2015-04-08 RCSB #