data_EFU # _chem_comp.id EFU _chem_comp.name "N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-09 _chem_comp.pdbx_modified_date 2012-06-22 _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 385.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFU _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 4EFU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EFU C1 C1 C 0 1 Y N N -0.867 11.092 25.727 -0.779 0.675 0.520 C1 EFU 1 EFU C2 C2 C 0 1 Y N N -2.035 11.478 25.019 -0.916 2.029 0.882 C2 EFU 2 EFU C3 C3 C 0 1 Y N N -1.952 12.184 23.832 0.068 2.939 0.563 C3 EFU 3 EFU C4 C4 C 0 1 Y N N 0.407 11.370 25.190 0.356 0.247 -0.159 C4 EFU 4 EFU O5 O5 O 0 1 N N N -3.259 11.262 25.555 -2.025 2.440 1.549 O5 EFU 5 EFU C6 C6 C 0 1 N N N -0.967 10.365 27.027 -1.838 -0.291 0.866 C6 EFU 6 EFU N7 N7 N 0 1 N N N -0.675 9.029 27.147 -2.324 -1.124 -0.076 N7 EFU 7 EFU O8 O8 O 0 1 N N N -1.297 11.013 28.017 -2.273 -0.335 2.000 O8 EFU 8 EFU C9 C9 C 0 1 Y N N 0.492 12.011 23.943 1.353 1.167 -0.482 C9 EFU 9 EFU C10 C10 C 0 1 Y N N -0.693 12.438 23.273 1.207 2.523 -0.122 C10 EFU 10 EFU N11 N11 N 0 1 Y N N -0.300 13.024 22.106 2.328 3.171 -0.568 N11 EFU 11 EFU N12 N12 N 0 1 Y N N 1.092 12.961 22.013 3.167 2.252 -1.204 N12 EFU 12 EFU C13 C13 C 0 1 Y N N 1.604 12.429 23.090 2.638 1.063 -1.171 C13 EFU 13 EFU C14 C14 C 0 1 N N N 3.070 12.119 23.290 3.237 -0.193 -1.750 C14 EFU 14 EFU C15 C15 C 0 1 Y N N 3.746 12.760 24.476 4.091 -0.868 -0.708 C15 EFU 15 EFU C16 C16 C 0 1 Y N N 4.147 11.979 25.560 3.533 -1.804 0.143 C16 EFU 16 EFU C17 C17 C 0 1 Y N N 5.176 13.904 26.600 5.658 -2.108 1.203 C17 EFU 17 EFU C18 C18 C 0 1 Y N N 4.787 14.669 25.502 6.218 -1.177 0.348 C18 EFU 18 EFU C19 C19 C 0 1 Y N N 4.874 12.548 26.614 4.316 -2.423 1.099 C19 EFU 19 EFU C20 C20 C 0 1 Y N N 4.076 14.113 24.439 5.434 -0.557 -0.608 C20 EFU 20 EFU C21 C21 C 0 1 N N N -0.763 8.378 28.466 -1.732 -1.139 -1.416 C21 EFU 21 EFU C22 C22 C 0 1 N N N -0.361 8.138 26.006 -3.442 -2.015 0.242 C22 EFU 22 EFU C23 C23 C 0 1 Y N N 1.061 8.109 25.504 -4.743 -1.318 -0.065 C23 EFU 23 EFU C24 C24 C 0 1 Y N N 1.256 7.848 24.146 -5.366 -0.558 0.907 C24 EFU 24 EFU C25 C25 C 0 1 Y N N 3.637 8.037 24.432 -7.128 -0.038 -0.628 C25 EFU 25 EFU C26 C26 C 0 1 Y N N 3.443 8.304 25.787 -6.502 -0.793 -1.602 C26 EFU 26 EFU C27 C27 C 0 1 Y N N 2.539 7.817 23.604 -6.559 0.081 0.626 C27 EFU 27 EFU C28 C28 C 0 1 Y N N 2.160 8.336 26.333 -5.309 -1.433 -1.321 C28 EFU 28 EFU C29 C29 C 0 1 N N N 5.126 16.119 25.463 7.681 -0.833 0.462 C29 EFU 29 EFU H1 H1 H 0 1 N N N -2.848 12.535 23.342 -0.044 3.976 0.844 H1 EFU 30 EFU H2 H2 H 0 1 N N N 1.302 11.095 25.728 0.465 -0.792 -0.433 H2 EFU 31 EFU H3 H3 H 0 1 N N N -3.169 10.769 26.362 -1.944 2.394 2.511 H3 EFU 32 EFU H4 H4 H 0 1 N N N -0.910 13.433 21.427 2.510 4.118 -0.460 H4 EFU 33 EFU H5 H5 H 0 1 N N N 3.167 11.029 23.401 2.439 -0.868 -2.058 H5 EFU 34 EFU H6 H6 H 0 1 N N N 3.605 12.445 22.386 3.851 0.062 -2.614 H6 EFU 35 EFU H7 H7 H 0 1 N N N 3.895 10.929 25.587 2.484 -2.050 0.062 H7 EFU 36 EFU H8 H8 H 0 1 N N N 5.703 14.358 27.426 6.270 -2.592 1.950 H8 EFU 37 EFU H9 H9 H 0 1 N N N 5.200 11.931 27.439 3.880 -3.153 1.764 H9 EFU 38 EFU H10 H10 H 0 1 N N N 3.785 14.724 23.597 5.871 0.170 -1.276 H10 EFU 39 EFU H11 H11 H 0 1 N N N -0.999 9.131 29.232 -0.959 -1.906 -1.463 H11 EFU 40 EFU H12 H12 H 0 1 N N N -1.555 7.615 28.446 -2.506 -1.358 -2.152 H12 EFU 41 EFU H13 H13 H 0 1 N N N 0.199 7.902 28.705 -1.293 -0.165 -1.630 H13 EFU 42 EFU H14 H14 H 0 1 N N N -0.999 8.446 25.165 -3.366 -2.922 -0.358 H14 EFU 43 EFU H15 H15 H 0 1 N N N -0.622 7.113 26.309 -3.411 -2.276 1.300 H15 EFU 44 EFU H16 H16 H 0 1 N N N 0.403 7.668 23.509 -4.921 -0.465 1.887 H16 EFU 45 EFU H17 H17 H 0 1 N N N 4.637 8.001 24.025 -8.060 0.461 -0.848 H17 EFU 46 EFU H18 H18 H 0 1 N N N 4.297 8.488 26.422 -6.944 -0.882 -2.584 H18 EFU 47 EFU H19 H19 H 0 1 N N N 2.681 7.624 22.551 -7.046 0.673 1.386 H19 EFU 48 EFU H20 H20 H 0 1 N N N 2.019 8.534 27.385 -4.819 -2.022 -2.082 H20 EFU 49 EFU H21 H21 H 0 1 N N N 4.316 16.698 25.930 8.261 -1.498 -0.177 H21 EFU 50 EFU H22 H22 H 0 1 N N N 6.063 16.291 26.012 7.837 0.199 0.148 H22 EFU 51 EFU H23 H23 H 0 1 N N N 5.250 16.439 24.418 8.002 -0.951 1.497 H23 EFU 52 # 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 EFU N12 N11 SING Y N 1 EFU N12 C13 DOUB Y N 2 EFU N11 C10 SING Y N 3 EFU C13 C14 SING N N 4 EFU C13 C9 SING Y N 5 EFU C10 C3 DOUB Y N 6 EFU C10 C9 SING Y N 7 EFU C14 C15 SING N N 8 EFU C27 C24 DOUB Y N 9 EFU C27 C25 SING Y N 10 EFU C3 C2 SING Y N 11 EFU C9 C4 DOUB Y N 12 EFU C24 C23 SING Y N 13 EFU C25 C26 DOUB Y N 14 EFU C20 C15 DOUB Y N 15 EFU C20 C18 SING Y N 16 EFU C15 C16 SING Y N 17 EFU C2 O5 SING N N 18 EFU C2 C1 DOUB Y N 19 EFU C4 C1 SING Y N 20 EFU C29 C18 SING N N 21 EFU C18 C17 DOUB Y N 22 EFU C23 C22 SING N N 23 EFU C23 C28 DOUB Y N 24 EFU C16 C19 DOUB Y N 25 EFU C1 C6 SING N N 26 EFU C26 C28 SING Y N 27 EFU C22 N7 SING N N 28 EFU C17 C19 SING Y N 29 EFU C6 N7 SING N N 30 EFU C6 O8 DOUB N N 31 EFU N7 C21 SING N N 32 EFU C3 H1 SING N N 33 EFU C4 H2 SING N N 34 EFU O5 H3 SING N N 35 EFU N11 H4 SING N N 36 EFU C14 H5 SING N N 37 EFU C14 H6 SING N N 38 EFU C16 H7 SING N N 39 EFU C17 H8 SING N N 40 EFU C19 H9 SING N N 41 EFU C20 H10 SING N N 42 EFU C21 H11 SING N N 43 EFU C21 H12 SING N N 44 EFU C21 H13 SING N N 45 EFU C22 H14 SING N N 46 EFU C22 H15 SING N N 47 EFU C24 H16 SING N N 48 EFU C25 H17 SING N N 49 EFU C26 H18 SING N N 50 EFU C27 H19 SING N N 51 EFU C28 H20 SING N N 52 EFU C29 H21 SING N N 53 EFU C29 H22 SING N N 54 EFU C29 H23 SING N N 55 # 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 EFU SMILES ACDLabs 12.01 "O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4ccccc4)C" EFU InChI InChI 1.03 "InChI=1S/C24H23N3O2/c1-16-7-6-10-18(11-16)12-21-19-13-20(23(28)14-22(19)26-25-21)24(29)27(2)15-17-8-4-3-5-9-17/h3-11,13-14,28H,12,15H2,1-2H3,(H,25,26)" EFU InChIKey InChI 1.03 JTCGRDMMRLTULM-UHFFFAOYSA-N EFU SMILES_CANONICAL CACTVS 3.370 "CN(Cc1ccccc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O" EFU SMILES CACTVS 3.370 "CN(Cc1ccccc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O" EFU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccccc4" EFU SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccccc4" # 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 EFU "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide" EFU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-N-(phenylmethyl)-1H-indazole-5-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 EFU "Create component" 2012-04-09 PDBJ #