data_1HV # _chem_comp.id 1HV _chem_comp.name "4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-08 _chem_comp.pdbx_modified_date 2014-01-24 _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 427.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HV _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 4IXD _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 1HV C11 C11 C 0 1 Y N N 32.363 56.049 80.017 -0.340 -3.714 -0.219 C11 1HV 1 1HV C12 C12 C 0 1 Y N N 29.652 55.251 79.641 -3.059 -3.123 -0.335 C12 1HV 2 1HV C13 C13 C 0 1 Y N N 32.642 59.960 77.363 1.989 0.225 -0.369 C13 1HV 3 1HV C14 C14 C 0 1 Y N N 34.827 60.837 77.967 4.127 -0.544 0.410 C14 1HV 4 1HV C15 C15 C 0 1 Y N N 34.846 59.972 79.076 3.525 -1.681 0.956 C15 1HV 5 1HV C16 C16 C 0 1 Y N N 33.713 60.822 77.112 3.348 0.408 -0.254 C16 1HV 6 1HV C17 C17 C 0 1 Y N N 33.771 59.106 79.330 2.167 -1.866 0.834 C17 1HV 7 1HV C18 C18 C 0 1 Y N N 27.097 56.876 78.798 -4.508 -0.436 -0.877 C18 1HV 8 1HV C19 C19 C 0 1 Y N N 25.457 57.474 77.092 -5.845 1.395 -0.086 C19 1HV 9 1HV C20 C20 C 0 1 Y N N 26.490 58.044 76.336 -4.787 1.821 0.722 C20 1HV 10 1HV C21 C21 C 0 1 Y N N 25.771 56.887 78.333 -5.696 0.260 -0.886 C21 1HV 11 1HV C22 C22 C 0 1 Y N N 27.809 58.033 76.801 -3.604 1.117 0.732 C22 1HV 12 1HV C23 C23 C 0 1 N N N 35.998 61.769 77.705 5.584 -0.345 0.540 C23 1HV 13 1HV C26 C26 C 0 1 N N N 24.046 57.520 76.529 -7.117 2.144 -0.093 C26 1HV 14 1HV C29 C29 C 0 1 N N N 38.329 62.485 78.001 7.610 0.950 0.142 C29 1HV 15 1HV C30 C30 C 0 1 N N N 39.658 61.991 78.651 8.008 2.262 -0.537 C30 1HV 16 1HV N1 N1 N 0 1 N N N 41.934 62.699 79.394 9.900 3.728 -1.055 N1 1HV 17 1HV N2 N2 N 0 1 Y N N 30.324 58.428 78.176 -0.986 -0.163 0.087 N2 1HV 18 1HV N3 N3 N 0 1 Y N N 29.429 57.444 78.444 -2.259 -0.725 -0.055 N3 1HV 19 1HV C4 C4 C 0 1 Y N N 31.476 58.187 78.656 -0.074 -1.106 0.056 C4 1HV 20 1HV C5 C5 C 0 1 Y N N 32.658 59.109 78.477 1.388 -0.912 0.176 C5 1HV 21 1HV C6 C6 C 0 1 Y N N 28.130 57.449 78.035 -3.459 -0.014 -0.067 C6 1HV 22 1HV C7 C7 C 0 1 Y N N 30.109 56.477 79.133 -2.140 -2.089 -0.181 C7 1HV 23 1HV C8 C8 C 0 1 Y N N 31.438 56.845 79.329 -0.768 -2.388 -0.117 C8 1HV 24 1HV C9 C9 C 0 1 Y N N 31.897 54.826 80.522 -1.258 -4.712 -0.380 C9 1HV 25 1HV C10 C10 C 0 1 Y N N 30.561 54.435 80.333 -2.615 -4.422 -0.438 C10 1HV 26 1HV N24 N24 N 0 1 N N N 37.214 61.572 78.273 6.164 0.752 0.013 N24 1HV 27 1HV O25 O25 O 0 1 N N N 35.790 62.702 76.941 6.261 -1.170 1.122 O25 1HV 28 1HV O27 O27 O 0 1 N N N 23.127 57.628 77.328 -8.037 1.773 -0.796 O27 1HV 29 1HV N28 N28 N 0 1 N N N 23.831 57.436 75.188 -7.260 3.239 0.680 N28 1HV 30 1HV C31 C31 C 0 1 N N N 40.770 63.110 78.574 9.518 2.468 -0.403 C31 1HV 31 1HV C32 C32 C 0 1 N N N 22.488 57.477 74.616 -8.522 3.982 0.673 C32 1HV 32 1HV H1 H1 H 0 1 N N N 33.388 56.362 80.152 0.713 -3.948 -0.175 H1 1HV 33 1HV H2 H2 H 0 1 N N N 28.626 54.943 79.503 -4.117 -2.907 -0.381 H2 1HV 34 1HV H3 H3 H 0 1 N N N 31.795 59.949 76.693 1.386 0.962 -0.878 H3 1HV 35 1HV H4 H4 H 0 1 N N N 35.698 59.974 79.740 4.127 -2.417 1.469 H4 1HV 36 1HV H5 H5 H 0 1 N N N 33.684 61.480 76.256 3.812 1.287 -0.676 H5 1HV 37 1HV H6 H6 H 0 1 N N N 33.801 58.440 80.179 1.702 -2.745 1.256 H6 1HV 38 1HV H7 H7 H 0 1 N N N 27.325 56.423 79.751 -4.392 -1.314 -1.495 H7 1HV 39 1HV H8 H8 H 0 1 N N N 26.265 58.498 75.382 -4.899 2.698 1.342 H8 1HV 40 1HV H9 H9 H 0 1 N N N 24.989 56.443 78.930 -6.512 -0.071 -1.512 H9 1HV 41 1HV H10 H10 H 0 1 N N N 28.589 58.479 76.203 -2.786 1.445 1.356 H10 1HV 42 1HV H11 H11 H 0 1 N N N 38.471 62.558 76.913 8.134 0.121 -0.334 H11 1HV 43 1HV H12 H12 H 0 1 N N N 38.083 63.478 78.406 7.878 0.991 1.198 H12 1HV 44 1HV H13 H13 H 0 1 N N N 39.472 61.739 79.706 7.739 2.221 -1.593 H13 1HV 45 1HV H14 H14 H 0 1 N N N 40.010 61.096 78.117 7.484 3.091 -0.061 H14 1HV 46 1HV H15 H15 H 0 1 N N N 42.641 63.405 79.348 9.379 4.504 -0.675 H15 1HV 47 1HV H16 H16 H 0 1 N N N 41.646 62.577 80.344 10.893 3.888 -0.979 H16 1HV 48 1HV H18 H18 H 0 1 N N N 32.572 54.178 81.062 -0.926 -5.736 -0.462 H18 1HV 49 1HV H19 H19 H 0 1 N N N 30.226 53.487 80.728 -3.329 -5.224 -0.557 H19 1HV 50 1HV H20 H20 H 0 1 N N N 37.352 60.794 78.886 5.624 1.411 -0.451 H20 1HV 51 1HV H21 H21 H 0 1 N N N 24.616 57.343 74.576 -6.526 3.535 1.241 H21 1HV 52 1HV H22 H22 H 0 1 N N N 41.085 63.244 77.529 9.786 2.510 0.653 H22 1HV 53 1HV H23 H23 H 0 1 N N N 40.365 64.058 78.959 10.042 1.640 -0.878 H23 1HV 54 1HV H24 H24 H 0 1 N N N 22.553 57.394 73.521 -9.331 3.326 0.994 H24 1HV 55 1HV H25 H25 H 0 1 N N N 21.895 56.640 75.013 -8.449 4.829 1.354 H25 1HV 56 1HV H26 H26 H 0 1 N N N 22.005 58.428 74.883 -8.726 4.343 -0.336 H26 1HV 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 1HV C32 N28 SING N N 1 1HV N28 C26 SING N N 2 1HV C20 C22 DOUB Y N 3 1HV C20 C19 SING Y N 4 1HV C26 C19 SING N N 5 1HV C26 O27 DOUB N N 6 1HV C22 C6 SING Y N 7 1HV O25 C23 DOUB N N 8 1HV C19 C21 DOUB Y N 9 1HV C16 C13 DOUB Y N 10 1HV C16 C14 SING Y N 11 1HV C13 C5 SING Y N 12 1HV C23 C14 SING N N 13 1HV C23 N24 SING N N 14 1HV C14 C15 DOUB Y N 15 1HV C29 N24 SING N N 16 1HV C29 C30 SING N N 17 1HV C6 N3 SING N N 18 1HV C6 C18 DOUB Y N 19 1HV N2 N3 SING Y N 20 1HV N2 C4 DOUB Y N 21 1HV C21 C18 SING Y N 22 1HV N3 C7 SING Y N 23 1HV C5 C4 SING N N 24 1HV C5 C17 DOUB Y N 25 1HV C31 C30 SING N N 26 1HV C31 N1 SING N N 27 1HV C4 C8 SING Y N 28 1HV C15 C17 SING Y N 29 1HV C7 C8 DOUB Y N 30 1HV C7 C12 SING Y N 31 1HV C8 C11 SING Y N 32 1HV C12 C10 DOUB Y N 33 1HV C11 C9 DOUB Y N 34 1HV C10 C9 SING Y N 35 1HV C11 H1 SING N N 36 1HV C12 H2 SING N N 37 1HV C13 H3 SING N N 38 1HV C15 H4 SING N N 39 1HV C16 H5 SING N N 40 1HV C17 H6 SING N N 41 1HV C18 H7 SING N N 42 1HV C20 H8 SING N N 43 1HV C21 H9 SING N N 44 1HV C22 H10 SING N N 45 1HV C29 H11 SING N N 46 1HV C29 H12 SING N N 47 1HV C30 H13 SING N N 48 1HV C30 H14 SING N N 49 1HV N1 H15 SING N N 50 1HV N1 H16 SING N N 51 1HV C9 H18 SING N N 52 1HV C10 H19 SING N N 53 1HV N24 H20 SING N N 54 1HV N28 H21 SING N N 55 1HV C31 H22 SING N N 56 1HV C31 H23 SING N N 57 1HV C32 H24 SING N N 58 1HV C32 H25 SING N N 59 1HV C32 H26 SING N N 60 # 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 1HV SMILES ACDLabs 12.01 "O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(=O)NC)cc3)cc4" 1HV InChI InChI 1.03 "InChI=1S/C25H25N5O2/c1-27-24(31)18-11-13-20(14-12-18)30-22-6-3-2-5-21(22)23(29-30)17-7-9-19(10-8-17)25(32)28-16-4-15-26/h2-3,5-14H,4,15-16,26H2,1H3,(H,27,31)(H,28,32)" 1HV InChIKey InChI 1.03 CGHZINICBUGRGZ-UHFFFAOYSA-N 1HV SMILES_CANONICAL CACTVS 3.370 "CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24" 1HV SMILES CACTVS 3.370 "CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24" 1HV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1ccc(cc1)n2c3ccccc3c(n2)c4ccc(cc4)C(=O)NCCCN" 1HV SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1ccc(cc1)n2c3ccccc3c(n2)c4ccc(cc4)C(=O)NCCCN" # 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 1HV "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide" 1HV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(3-azanylpropyl)-4-[1-[4-(methylcarbamoyl)phenyl]indazol-3-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1HV "Create component" 2013-02-08 RCSB 1HV "Initial release" 2014-01-29 RCSB #