data_EZV # _chem_comp.id EZV _chem_comp.name "4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 423.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZV _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 3EZV _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 EZV C1 C1 C 0 1 Y N N -1.357 30.141 10.037 -3.730 0.978 -0.004 C1 EZV 1 EZV C2 C2 C 0 1 Y N N -1.895 31.403 9.982 -4.500 -0.191 0.001 C2 EZV 2 EZV C3 C3 C 0 1 Y N N -1.361 32.368 9.160 -3.885 -1.436 0.009 C3 EZV 3 EZV C4 C4 C 0 1 Y N N -0.281 31.971 8.414 -2.497 -1.517 0.011 C4 EZV 4 EZV C5 C5 C 0 1 Y N N 0.286 30.715 8.470 -1.733 -0.336 0.005 C5 EZV 5 EZV C6 C6 C 0 1 Y N N -0.260 29.755 9.302 -2.369 0.909 -0.002 C6 EZV 6 EZV N7 N7 N 0 1 Y N N 0.470 32.676 7.521 -1.612 -2.567 0.017 N7 EZV 7 EZV N8 N8 N 0 1 Y N N 1.484 31.977 6.990 -0.306 -2.069 0.015 N8 EZV 8 EZV C9 C9 C 0 1 Y N N 1.376 30.773 7.567 -0.326 -0.756 0.009 C9 EZV 9 EZV C10 C10 C 0 1 Y N N 2.343 29.688 7.296 0.851 0.136 0.005 C10 EZV 10 EZV N11 N11 N 0 1 Y N N 3.351 29.799 6.467 0.805 1.447 -0.001 N11 EZV 11 EZV C12 C12 C 0 1 Y N N 4.004 28.597 6.506 2.065 1.947 -0.002 C12 EZV 12 EZV C13 C13 C 0 1 Y N N 3.382 27.738 7.383 2.946 0.853 0.004 C13 EZV 13 EZV N14 N14 N 0 1 Y N N 2.332 28.452 7.875 2.155 -0.281 0.013 N14 EZV 14 EZV C15 C15 C 0 1 Y N N 5.129 28.194 5.811 2.582 3.248 -0.008 C15 EZV 15 EZV C16 C16 C 0 1 Y N N 5.559 26.912 6.056 3.933 3.447 -0.007 C16 EZV 16 EZV C17 C17 C 0 1 Y N N 4.919 26.074 6.937 4.808 2.370 -0.002 C17 EZV 17 EZV C18 C18 C 0 1 Y N N 3.801 26.455 7.638 4.322 1.073 0.005 C18 EZV 18 EZV C19 C19 C 0 1 Y N N -2.975 31.761 10.859 -5.980 -0.100 -0.001 C19 EZV 19 EZV N20 N20 N 0 1 N N N 3.144 25.605 8.530 5.207 -0.010 0.011 N20 EZV 20 EZV C21 C21 C 0 1 N N N 2.918 26.330 9.755 6.070 0.023 1.200 C21 EZV 21 EZV C22 C22 C 0 1 N N N 2.022 25.464 10.606 6.967 -1.218 1.211 C22 EZV 22 EZV N23 N23 N 0 1 N N N 2.738 24.182 10.844 7.771 -1.248 -0.019 N23 EZV 23 EZV C24 C24 C 0 1 N N N 3.118 23.460 9.602 6.908 -1.280 -1.208 C24 EZV 24 EZV C25 C25 C 0 1 N N N 3.912 24.396 8.721 6.011 -0.040 -1.219 C25 EZV 25 EZV C26 C26 C 0 1 N N N 1.971 23.308 11.760 8.700 -2.385 -0.012 C26 EZV 26 EZV C27 C27 C 0 1 Y N N -3.978 30.894 11.223 -6.602 1.148 -0.008 C27 EZV 27 EZV C28 C28 C 0 1 Y N N -4.949 31.294 12.113 -7.978 1.231 -0.010 C28 EZV 28 EZV C29 C29 C 0 1 Y N N -4.936 32.562 12.650 -8.746 0.072 -0.005 C29 EZV 29 EZV C30 C30 C 0 1 Y N N -3.934 33.432 12.283 -8.127 -1.173 0.003 C30 EZV 30 EZV C31 C31 C 0 1 Y N N -2.962 33.024 11.402 -6.752 -1.261 -0.001 C31 EZV 31 EZV N32 N32 N 0 1 N N N -5.922 32.976 13.565 -10.139 0.158 -0.007 N32 EZV 32 EZV H1 H1 H 0 1 N N N -1.818 29.415 10.690 -4.218 1.941 -0.014 H1 EZV 33 EZV H3 H3 H 0 1 N N N -1.764 33.368 9.106 -4.482 -2.336 0.013 H3 EZV 34 EZV H6 H6 H 0 1 N N N 0.151 28.759 9.371 -1.782 1.815 -0.007 H6 EZV 35 EZV HN7 HN7 H 0 1 N N N 0.282 33.629 7.283 -1.855 -3.506 0.022 HN7 EZV 36 EZV HN14 HN14 H 0 0 N N N 1.666 28.126 8.546 2.466 -1.200 0.022 HN14 EZV 37 EZV H15 H15 H 0 1 N N N 5.639 28.847 5.118 1.912 4.095 -0.013 H15 EZV 38 EZV H16 H16 H 0 1 N N N 6.433 26.549 5.536 4.325 4.453 -0.012 H16 EZV 39 EZV H17 H17 H 0 1 N N N 5.310 25.078 7.084 5.874 2.545 -0.002 H17 EZV 40 EZV H21 H21 H 0 1 N N N 3.871 26.521 10.270 6.690 0.919 1.176 H21 EZV 41 EZV H21A H21A H 0 0 N N N 2.454 27.307 9.557 5.452 0.032 2.098 H21A EZV 42 EZV H22 H22 H 0 1 N N N 1.810 25.963 11.563 7.628 -1.182 2.076 H22 EZV 43 EZV H22A H22A H 0 0 N N N 1.063 25.284 10.099 6.348 -2.114 1.263 H22A EZV 44 EZV H24 H24 H 0 1 N N N 3.729 22.581 9.856 7.526 -1.289 -2.106 H24 EZV 45 EZV H24A H24A H 0 0 N N N 2.214 23.124 9.073 6.288 -2.177 -1.184 H24A EZV 46 EZV H25 H25 H 0 1 N N N 4.105 23.919 7.749 5.350 -0.076 -2.085 H25 EZV 47 EZV H25A H25A H 0 0 N N N 4.876 24.633 9.195 6.630 0.856 -1.270 H25A EZV 48 EZV H26 H26 H 0 1 N N N 1.781 22.341 11.271 8.136 -3.315 0.059 H26 EZV 49 EZV H26A H26A H 0 0 N N N 2.549 23.146 12.681 9.283 -2.384 -0.934 H26A EZV 50 EZV H26B H26B H 0 0 N N N 1.013 23.788 12.008 9.372 -2.301 0.842 H26B EZV 51 EZV H27 H27 H 0 1 N N N -4.004 29.897 10.810 -6.007 2.049 -0.011 H27 EZV 52 EZV H28 H28 H 0 1 N N N -5.731 30.604 12.394 -8.461 2.197 -0.015 H28 EZV 53 EZV H30 H30 H 0 1 N N N -3.912 34.433 12.687 -8.725 -2.073 0.007 H30 EZV 54 EZV H31 H31 H 0 1 N N N -2.172 33.709 11.131 -6.272 -2.228 0.000 H31 EZV 55 EZV HN32 HN32 H 0 0 N N N -5.515 33.074 14.473 -10.571 1.026 -0.012 HN32 EZV 56 EZV HN3A HN3A H 0 0 N N N -6.300 33.854 13.273 -10.675 -0.650 -0.004 HN3A EZV 57 # 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 EZV C1 C2 DOUB Y N 1 EZV C1 C6 SING Y N 2 EZV C2 C3 SING Y N 3 EZV C2 C19 SING Y N 4 EZV C3 C4 DOUB Y N 5 EZV C4 C5 SING Y N 6 EZV C4 N7 SING Y N 7 EZV C5 C6 DOUB Y N 8 EZV C5 C9 SING Y N 9 EZV N7 N8 SING Y N 10 EZV N8 C9 DOUB Y N 11 EZV C9 C10 SING Y N 12 EZV C10 N11 DOUB Y N 13 EZV C10 N14 SING Y N 14 EZV N11 C12 SING Y N 15 EZV C12 C13 DOUB Y N 16 EZV C12 C15 SING Y N 17 EZV C13 N14 SING Y N 18 EZV C13 C18 SING Y N 19 EZV C15 C16 DOUB Y N 20 EZV C16 C17 SING Y N 21 EZV C17 C18 DOUB Y N 22 EZV C18 N20 SING N N 23 EZV C19 C27 DOUB Y N 24 EZV C19 C31 SING Y N 25 EZV N20 C21 SING N N 26 EZV N20 C25 SING N N 27 EZV C21 C22 SING N N 28 EZV C22 N23 SING N N 29 EZV N23 C24 SING N N 30 EZV N23 C26 SING N N 31 EZV C24 C25 SING N N 32 EZV C27 C28 SING Y N 33 EZV C28 C29 DOUB Y N 34 EZV C29 C30 SING Y N 35 EZV C29 N32 SING N N 36 EZV C30 C31 DOUB Y N 37 EZV C1 H1 SING N N 38 EZV C3 H3 SING N N 39 EZV C6 H6 SING N N 40 EZV N7 HN7 SING N N 41 EZV N14 HN14 SING N N 42 EZV C15 H15 SING N N 43 EZV C16 H16 SING N N 44 EZV C17 H17 SING N N 45 EZV C21 H21 SING N N 46 EZV C21 H21A SING N N 47 EZV C22 H22 SING N N 48 EZV C22 H22A SING N N 49 EZV C24 H24 SING N N 50 EZV C24 H24A SING N N 51 EZV C25 H25 SING N N 52 EZV C25 H25A SING N N 53 EZV C26 H26 SING N N 54 EZV C26 H26A SING N N 55 EZV C26 H26B SING N N 56 EZV C27 H27 SING N N 57 EZV C28 H28 SING N N 58 EZV C30 H30 SING N N 59 EZV C31 H31 SING N N 60 EZV N32 HN32 SING N N 61 EZV N32 HN3A SING N N 62 # 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 EZV SMILES ACDLabs 10.04 "n3nc2cc(c1ccc(N)cc1)ccc2c3c6nc5c(c(N4CCN(C)CC4)ccc5)n6" EZV SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc(ccc45)c6ccc(N)cc6" EZV SMILES CACTVS 3.341 "CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc(ccc45)c6ccc(N)cc6" EZV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2cccc3c2[nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N" EZV SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2cccc3c2[nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N" EZV InChI InChI 1.03 "InChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)" EZV InChIKey InChI 1.03 LPSCCOBGZSKECZ-UHFFFAOYSA-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 EZV "SYSTEMATIC NAME" ACDLabs 10.04 "4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline" EZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZV "Create component" 2008-11-04 RCSB EZV "Modify aromatic_flag" 2011-06-04 RCSB EZV "Modify descriptor" 2011-06-04 RCSB #