data_2VT # _chem_comp.id 2VT _chem_comp.name "N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-27 _chem_comp.pdbx_modified_date 2014-05-30 _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 342.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2VT _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 4PP9 _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 2VT C1 C1 C 0 1 Y N N 3.453 29.252 -20.276 -6.247 -0.687 1.969 C1 2VT 1 2VT C2 C2 C 0 1 Y N N 3.092 28.011 -19.728 -7.246 0.094 1.389 C2 2VT 2 2VT C3 C3 C 0 1 Y N N 2.802 26.937 -20.540 -7.006 0.871 0.300 C3 2VT 3 2VT C4 C4 C 0 1 Y N N 2.882 27.082 -21.930 -5.716 0.896 -0.265 C4 2VT 4 2VT C5 C5 C 0 1 Y N N 3.250 28.341 -22.495 -4.666 0.070 0.351 C5 2VT 5 2VT C6 C6 C 0 1 Y N N 3.541 29.422 -21.642 -4.979 -0.705 1.475 C6 2VT 6 2VT C7 C7 C 0 1 Y N N 3.215 28.115 -23.955 -3.528 0.313 -0.429 C7 2VT 7 2VT N8 N8 N 0 1 Y N N 2.877 26.851 -24.109 -3.908 1.194 -1.395 N8 2VT 8 2VT N9 N9 N 0 1 Y N N 2.662 26.250 -22.992 -5.148 1.512 -1.287 N9 2VT 9 2VT C11 C11 C 0 1 N N N 3.524 29.079 -25.035 -2.196 -0.266 -0.243 C11 2VT 10 2VT O12 O12 O 0 1 N N N 3.913 30.181 -24.702 -1.994 -1.047 0.669 O12 2VT 11 2VT N13 N13 N 0 1 N N N 3.393 28.742 -26.354 -1.194 0.065 -1.081 N13 2VT 12 2VT C14 C14 C 0 1 Y N N 3.680 29.600 -27.459 0.086 -0.491 -0.902 C14 2VT 13 2VT C15 C15 C 0 1 Y N N 4.123 30.940 -27.409 0.459 -1.399 0.099 C15 2VT 14 2VT N16 N16 N 0 1 Y N N 4.261 31.398 -28.623 1.725 -1.687 -0.058 N16 2VT 15 2VT N17 N17 N 0 1 Y N N 3.915 30.382 -29.515 2.207 -0.975 -1.164 N17 2VT 16 2VT C18 C18 C 0 1 Y N N 3.557 29.286 -28.782 1.177 -0.249 -1.672 C18 2VT 17 2VT C19 C19 C 0 1 N N N 3.933 30.514 -30.974 3.575 -1.014 -1.686 C19 2VT 18 2VT C20 C20 C 0 1 Y N N 5.194 29.903 -31.519 4.542 -0.660 -0.587 C20 2VT 19 2VT C21 C21 C 0 1 Y N N 6.342 30.680 -31.690 5.068 -1.655 0.219 C21 2VT 20 2VT C22 C22 C 0 1 Y N N 7.516 30.113 -32.182 5.957 -1.338 1.230 C22 2VT 21 2VT C23 C23 C 0 1 Y N N 7.547 28.757 -32.488 6.326 -0.025 1.442 C23 2VT 22 2VT C24 C24 C 0 1 Y N N 6.395 27.965 -32.315 5.800 0.984 0.633 C24 2VT 23 2VT C25 C25 C 0 1 Y N N 5.212 28.550 -31.829 4.907 0.656 -0.389 C25 2VT 24 2VT C26 C26 C 0 1 N N N 6.407 26.570 -32.641 6.179 2.348 0.848 C26 2VT 25 2VT N27 N27 N 0 1 N N N 6.405 25.462 -32.897 6.479 3.430 1.018 N27 2VT 26 2VT H1 H1 H 0 1 N N N 3.664 30.084 -19.620 -6.484 -1.290 2.833 H1 2VT 27 2VT H2 H2 H 0 1 N N N 3.041 27.897 -18.655 -8.238 0.080 1.816 H2 2VT 28 2VT H3 H3 H 0 1 N N N 2.515 25.990 -20.107 -7.800 1.465 -0.128 H3 2VT 29 2VT H4 H4 H 0 1 N N N 3.831 30.377 -22.054 -4.221 -1.317 1.942 H4 2VT 30 2VT H5 H5 H 0 1 N N N 2.796 26.405 -25.001 -3.315 1.540 -2.081 H5 2VT 31 2VT H6 H6 H 0 1 N N N 3.070 27.819 -26.562 -1.355 0.688 -1.808 H6 2VT 32 2VT H7 H7 H 0 1 N N N 4.317 31.499 -26.506 -0.188 -1.792 0.869 H7 2VT 33 2VT H8 H8 H 0 1 N N N 3.233 28.336 -29.180 1.221 0.408 -2.529 H8 2VT 34 2VT H9 H9 H 0 1 N N N 3.895 31.579 -31.246 3.795 -2.017 -2.054 H9 2VT 35 2VT H10 H10 H 0 1 N N N 3.061 29.996 -31.399 3.673 -0.298 -2.502 H10 2VT 36 2VT H11 H11 H 0 1 N N N 6.320 31.730 -31.439 4.781 -2.684 0.057 H11 2VT 37 2VT H12 H12 H 0 1 N N N 8.396 30.723 -32.325 6.363 -2.119 1.855 H12 2VT 38 2VT H13 H13 H 0 1 N N N 8.457 28.310 -32.859 7.017 0.221 2.235 H13 2VT 39 2VT H14 H14 H 0 1 N N N 4.323 27.950 -31.698 4.496 1.432 -1.018 H14 2VT 40 # 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 2VT N27 C26 TRIP N N 1 2VT C26 C24 SING N N 2 2VT C23 C24 DOUB Y N 3 2VT C23 C22 SING Y N 4 2VT C24 C25 SING Y N 5 2VT C22 C21 DOUB Y N 6 2VT C25 C20 DOUB Y N 7 2VT C21 C20 SING Y N 8 2VT C20 C19 SING N N 9 2VT C19 N17 SING N N 10 2VT N17 C18 SING Y N 11 2VT N17 N16 SING Y N 12 2VT C18 C14 DOUB Y N 13 2VT N16 C15 DOUB Y N 14 2VT C14 C15 SING Y N 15 2VT C14 N13 SING N N 16 2VT N13 C11 SING N N 17 2VT C11 O12 DOUB N N 18 2VT C11 C7 SING N N 19 2VT N8 C7 SING Y N 20 2VT N8 N9 SING Y N 21 2VT C7 C5 DOUB Y N 22 2VT N9 C4 DOUB Y N 23 2VT C5 C4 SING Y N 24 2VT C5 C6 SING Y N 25 2VT C4 C3 SING Y N 26 2VT C6 C1 DOUB Y N 27 2VT C3 C2 DOUB Y N 28 2VT C1 C2 SING Y N 29 2VT C1 H1 SING N N 30 2VT C2 H2 SING N N 31 2VT C3 H3 SING N N 32 2VT C6 H4 SING N N 33 2VT N8 H5 SING N N 34 2VT N13 H6 SING N N 35 2VT C15 H7 SING N N 36 2VT C18 H8 SING N N 37 2VT C19 H9 SING N N 38 2VT C19 H10 SING N N 39 2VT C21 H11 SING N N 40 2VT C22 H12 SING N N 41 2VT C23 H13 SING N N 42 2VT C25 H14 SING N N 43 # 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 2VT SMILES ACDLabs 12.01 "N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3" 2VT InChI InChI 1.03 "InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)" 2VT InChIKey InChI 1.03 QOSKBOUKENYWAA-UHFFFAOYSA-N 2VT SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34" 2VT SMILES CACTVS 3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34" 2VT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N" 2VT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N" # 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 2VT "SYSTEMATIC NAME" ACDLabs 12.01 "N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide" 2VT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2H-indazole-3-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 2VT "Create component" 2014-02-27 RCSB 2VT "Initial release" 2014-06-04 RCSB #