data_JVT # _chem_comp.id JVT _chem_comp.name "N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-14 _chem_comp.pdbx_modified_date 2015-08-28 _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 335.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVT _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 4C1V _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 JVT O O O 0 1 N N N 29.663 0.380 24.476 1.659 -0.800 0.245 O JVT 1 JVT C11 C11 C 0 1 N N N 29.101 -0.576 23.962 2.081 0.321 0.037 C11 JVT 2 JVT C12 C12 C 0 1 Y N N 28.236 -0.379 22.738 3.533 0.559 -0.043 C12 JVT 3 JVT N4 N4 N 0 1 Y N N 27.493 -1.359 22.201 4.132 1.710 -0.261 N4 JVT 4 JVT N3 N3 N 0 1 Y N N 26.869 -0.828 21.098 5.411 1.591 -0.273 N3 JVT 5 JVT C18 C18 C 0 1 Y N N 27.212 0.470 20.901 5.791 0.292 -0.056 C18 JVT 6 JVT C17 C17 C 0 1 Y N N 26.847 1.384 19.922 7.011 -0.370 0.027 C17 JVT 7 JVT C16 C16 C 0 1 Y N N 27.378 2.666 19.984 7.037 -1.726 0.264 C16 JVT 8 JVT C15 C15 C 0 1 Y N N 28.252 3.022 21.004 5.858 -2.442 0.420 C15 JVT 9 JVT C14 C14 C 0 1 Y N N 28.627 2.100 21.978 4.647 -1.811 0.342 C14 JVT 10 JVT C13 C13 C 0 1 Y N N 28.100 0.811 21.940 4.598 -0.440 0.110 C13 JVT 11 JVT N2 N2 N 0 1 N N N 29.258 -1.840 24.385 1.220 1.346 -0.125 N2 JVT 12 JVT C8 C8 C 0 1 Y N N 30.154 -2.341 25.366 -0.159 1.102 -0.165 C8 JVT 13 JVT C7 C7 C 0 1 Y N N 29.914 -3.615 25.866 -1.045 2.042 0.346 C7 JVT 14 JVT C6 C6 C 0 1 Y N N 30.738 -4.160 26.832 -2.404 1.803 0.307 C6 JVT 15 JVT C9 C9 C 0 1 Y N N 31.243 -1.622 25.838 -0.640 -0.076 -0.720 C9 JVT 16 JVT C10 C10 C 0 1 Y N N 32.078 -2.168 26.799 -1.999 -0.315 -0.760 C10 JVT 17 JVT C5 C5 C 0 1 Y N N 31.832 -3.447 27.320 -2.885 0.622 -0.244 C5 JVT 18 JVT N1 N1 N 0 1 N N N 32.688 -4.018 28.287 -4.262 0.379 -0.283 N1 JVT 19 JVT C2 C2 C 0 1 N N N 33.420 -5.196 27.814 -4.550 -0.922 -0.904 C2 JVT 20 JVT C1 C1 C 0 1 N N N 34.107 -5.910 28.961 -6.065 -1.114 -1.000 C1 JVT 21 JVT C3 C3 C 0 1 N N N 33.571 -3.116 29.031 -4.850 0.459 1.061 C3 JVT 22 JVT C4 C4 C 0 1 N N N 34.254 -3.852 30.172 -6.366 0.267 0.965 C4 JVT 23 JVT N N N 0 1 N N N 35.004 -5.008 29.680 -6.653 -1.034 0.344 N JVT 24 JVT C C C 0 1 N N N 35.658 -5.716 30.800 -8.099 -1.289 0.303 C JVT 25 JVT H2 H2 H 0 1 N N N 28.665 -2.519 23.952 1.555 2.251 -0.214 H2 JVT 26 JVT H3 H3 H 0 1 N N N 26.239 -1.336 20.512 6.028 2.325 -0.419 H3 JVT 27 JVT H17 H17 H 0 1 N N N 26.167 1.105 19.131 7.935 0.178 -0.093 H17 JVT 28 JVT H16 H16 H 0 1 N N N 27.109 3.393 19.232 7.985 -2.239 0.329 H16 JVT 29 JVT H15 H15 H 0 1 N N N 28.646 4.027 21.042 5.897 -3.505 0.605 H15 JVT 30 JVT H14 H14 H 0 1 N N N 29.321 2.382 22.756 3.733 -2.374 0.463 H14 JVT 31 JVT H7 H7 H 0 1 N N N 29.075 -4.185 25.496 -0.670 2.960 0.774 H7 JVT 32 JVT H9 H9 H 0 1 N N N 31.440 -0.632 25.454 0.048 -0.805 -1.121 H9 JVT 33 JVT H6 H6 H 0 1 N N N 30.532 -5.149 27.213 -3.093 2.533 0.704 H6 JVT 34 JVT H10 H10 H 0 1 N N N 32.928 -1.603 27.151 -2.374 -1.232 -1.191 H10 JVT 35 JVT H21C H21C H 0 0 N N N 32.714 -5.888 27.332 -4.115 -0.952 -1.903 H21C JVT 36 JVT H22C H22C H 0 0 N N N 34.178 -4.878 27.083 -4.120 -1.718 -0.296 H22C JVT 37 JVT H31C H31C H 0 0 N N N 34.337 -2.717 28.349 -4.424 -0.321 1.692 H31C JVT 38 JVT H32C H32C H 0 0 N N N 32.977 -2.286 29.441 -4.634 1.436 1.494 H32C JVT 39 JVT H11C H11C H 0 0 N N N 33.344 -6.288 29.657 -6.491 -0.334 -1.631 H11C JVT 40 JVT H12C H12C H 0 0 N N N 34.690 -6.753 28.562 -6.281 -2.091 -1.434 H12C JVT 41 JVT H41C H41C H 0 0 N N N 34.946 -3.164 30.680 -6.800 0.298 1.964 H41C JVT 42 JVT H42C H42C H 0 0 N N N 33.491 -4.196 30.885 -6.795 1.063 0.356 H42C JVT 43 JVT HC1 HC1 H 0 1 N N N 36.329 -5.024 31.330 -8.281 -2.286 -0.099 HC1 JVT 44 JVT HC2 HC2 H 0 1 N N N 34.892 -6.089 31.496 -8.509 -1.223 1.311 HC2 JVT 45 JVT HC3 HC3 H 0 1 N N N 36.240 -6.563 30.408 -8.581 -0.547 -0.335 HC3 JVT 46 # 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 JVT O C11 DOUB N N 1 JVT C11 C12 SING N N 2 JVT C11 N2 SING N N 3 JVT C12 N4 DOUB Y N 4 JVT C12 C13 SING Y N 5 JVT N4 N3 SING Y N 6 JVT N3 C18 SING Y N 7 JVT C18 C17 DOUB Y N 8 JVT C18 C13 SING Y N 9 JVT C17 C16 SING Y N 10 JVT C16 C15 DOUB Y N 11 JVT C15 C14 SING Y N 12 JVT C14 C13 DOUB Y N 13 JVT N2 C8 SING N N 14 JVT C8 C7 SING Y N 15 JVT C8 C9 DOUB Y N 16 JVT C7 C6 DOUB Y N 17 JVT C6 C5 SING Y N 18 JVT C9 C10 SING Y N 19 JVT C10 C5 DOUB Y N 20 JVT C5 N1 SING N N 21 JVT N1 C2 SING N N 22 JVT N1 C3 SING N N 23 JVT C2 C1 SING N N 24 JVT C1 N SING N N 25 JVT C3 C4 SING N N 26 JVT C4 N SING N N 27 JVT N C SING N N 28 JVT N2 H2 SING N N 29 JVT N3 H3 SING N N 30 JVT C17 H17 SING N N 31 JVT C16 H16 SING N N 32 JVT C15 H15 SING N N 33 JVT C14 H14 SING N N 34 JVT C7 H7 SING N N 35 JVT C9 H9 SING N N 36 JVT C6 H6 SING N N 37 JVT C10 H10 SING N N 38 JVT C2 H21C SING N N 39 JVT C2 H22C SING N N 40 JVT C3 H31C SING N N 41 JVT C3 H32C SING N N 42 JVT C1 H11C SING N N 43 JVT C1 H12C SING N N 44 JVT C4 H41C SING N N 45 JVT C4 H42C SING N N 46 JVT C HC1 SING N N 47 JVT C HC2 SING N N 48 JVT C HC3 SING N N 49 # 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 JVT SMILES ACDLabs 12.01 "O=C(c2nnc1ccccc12)Nc4ccc(N3CCN(C)CC3)cc4" JVT InChI InChI 1.03 "InChI=1S/C19H21N5O/c1-23-10-12-24(13-11-23)15-8-6-14(7-9-15)20-19(25)18-16-4-2-3-5-17(16)21-22-18/h2-9H,10-13H2,1H3,(H,20,25)(H,21,22)" JVT InChIKey InChI 1.03 NZDNAXLFPOOOJE-UHFFFAOYSA-N JVT SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2" JVT SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2" JVT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc(cc2)NC(=O)c3c4ccccc4[nH]n3" JVT SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc(cc2)NC(=O)c3c4ccccc4[nH]n3" # 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 JVT "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide" JVT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-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 JVT "Create component" 2013-08-14 EBI JVT "Modify descriptor" 2014-09-05 RCSB JVT "Initial release" 2015-09-02 RCSB #