data_C4N # _chem_comp.id C4N _chem_comp.name "~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-11 _chem_comp.pdbx_modified_date 2018-05-25 _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 419.903 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4N _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 6EY9 _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 C4N C1 C1 C 0 1 Y N N 66.483 34.232 23.874 0.101 2.201 -0.169 C1 C4N 1 C4N C2 C2 C 0 1 Y N N 65.330 33.809 24.577 0.701 3.472 -0.266 C2 C4N 2 C4N C3 C3 C 0 1 Y N N 65.432 33.084 25.754 1.985 3.674 0.193 C3 C4N 3 C4N O5 O1 O 0 1 N N N 64.110 34.065 24.058 0.010 4.504 -0.815 O5 C4N 4 C4N C9 C4 C 0 1 Y N N 67.860 33.250 25.605 2.103 1.343 0.856 C9 C4N 5 C4N C10 C5 C 0 1 Y N N 66.691 32.822 26.296 2.698 2.618 0.756 C10 C4N 6 C4N C13 C6 C 0 1 Y N N 68.990 32.849 26.437 3.098 0.476 1.483 C13 C4N 7 C4N C14 C7 C 0 1 N N N 70.443 33.206 26.192 2.928 -0.987 1.801 C14 C4N 8 C4N C15 C8 C 0 1 Y N N 71.141 32.550 25.030 3.382 -1.813 0.626 C15 C4N 9 C4N C16 C9 C 0 1 Y N N 71.656 33.351 24.005 2.484 -2.156 -0.367 C16 C4N 10 C4N C19 C10 C 0 1 Y N N 72.400 32.789 22.959 2.903 -2.910 -1.448 C19 C4N 11 C4N C20 C11 C 0 1 Y N N 71.419 31.180 25.042 4.700 -2.224 0.538 C20 C4N 12 C4N C21 C12 C 0 1 N N N 66.608 36.878 21.085 -0.515 -0.023 -1.788 C21 C4N 13 C4N C22 C13 C 0 1 N N N 67.000 37.162 23.526 -2.897 0.813 -2.036 C22 C4N 14 C4N C24 C14 C 0 1 Y N N 68.576 37.244 25.424 -4.484 0.604 -0.112 C24 C4N 15 C4N C27 C15 C 0 1 Y N N 69.853 37.252 25.967 -5.264 -0.154 0.742 C27 C4N 16 C4N C30 C16 C 0 1 N N N 72.487 29.171 23.986 6.553 -3.428 -0.636 C30 C4N 17 C4N C4 C17 C 0 1 Y N N 67.758 33.886 24.359 0.803 1.141 0.392 C4 C4N 18 C4N C6 C18 C 0 1 N N N 66.369 34.933 22.567 -1.275 1.997 -0.657 C6 C4N 19 C4N N7 N1 N 0 1 N N N 66.702 36.251 22.407 -1.554 0.959 -1.470 N7 C4N 20 C4N O8 O2 O 0 1 N N N 66.040 34.254 21.602 -2.158 2.765 -0.326 O8 C4N 21 C4N N11 N2 N 0 1 Y N N 67.108 32.238 27.464 3.955 2.508 1.287 N11 C4N 22 C4N N12 N3 N 0 1 Y N N 68.501 32.345 27.536 4.159 1.193 1.716 N12 C4N 23 C4N C17 C19 C 0 1 Y N N 72.657 31.424 22.956 4.220 -3.320 -1.536 C17 C4N 24 C4N C18 C20 C 0 1 Y N N 72.168 30.631 23.996 5.117 -2.981 -0.540 C18 C4N 25 C4N C23 C21 C 0 1 Y N N 68.412 37.171 24.038 -3.747 -0.013 -1.106 C23 C4N 26 C4N C25 C22 C 0 1 Y N N 70.959 37.192 25.117 -5.302 -1.530 0.605 C25 C4N 27 C4N C26 C23 C 0 1 Y N N 70.786 37.117 23.731 -4.561 -2.147 -0.387 C26 C4N 28 C4N C28 C24 C 0 1 Y N N 69.510 37.106 23.179 -3.790 -1.388 -1.247 C28 C4N 29 C4N CL CL1 CL 0 0 N N N 72.558 37.220 25.804 -6.281 -2.482 1.677 CL C4N 30 C4N H1 H1 H 0 1 N N N 64.542 32.724 26.249 2.438 4.651 0.115 H1 C4N 31 C4N H2 H2 H 0 1 N N N 63.440 33.723 24.639 -0.508 5.014 -0.177 H2 C4N 32 C4N H3 H3 H 0 1 N N N 71.003 32.944 27.102 3.525 -1.241 2.677 H3 C4N 33 C4N H4 H4 H 0 1 N N N 70.491 34.293 26.032 1.877 -1.194 2.006 H4 C4N 34 C4N H5 H5 H 0 1 N N N 71.478 34.416 24.020 1.455 -1.836 -0.298 H5 C4N 35 C4N H6 H6 H 0 1 N N N 72.771 33.413 22.160 2.201 -3.178 -2.224 H6 C4N 36 C4N H7 H7 H 0 1 N N N 71.061 30.555 25.847 5.403 -1.952 1.311 H7 C4N 37 C4N H8 H8 H 0 1 N N N 66.915 37.932 21.156 -0.477 -0.779 -1.004 H8 C4N 38 C4N H9 H9 H 0 1 N N N 67.269 36.351 20.381 -0.744 -0.499 -2.742 H9 C4N 39 C4N H10 H10 H 0 1 N N N 65.570 36.822 20.726 0.451 0.479 -1.856 H10 C4N 40 C4N H11 H11 H 0 1 N N N 66.760 38.183 23.196 -3.348 1.798 -2.162 H11 C4N 41 C4N H12 H12 H 0 1 N N N 66.344 36.884 24.364 -2.832 0.317 -3.005 H12 C4N 42 C4N H13 H13 H 0 1 N N N 67.712 37.294 26.070 -4.454 1.678 -0.006 H13 C4N 43 C4N H14 H14 H 0 1 N N N 69.990 37.304 27.037 -5.843 0.329 1.515 H14 C4N 44 C4N H15 H15 H 0 1 N N N 73.433 28.998 24.520 7.134 -2.674 -1.165 H15 C4N 45 C4N H16 H16 H 0 1 N N N 71.678 28.616 24.483 6.959 -3.563 0.366 H16 C4N 46 C4N H17 H17 H 0 1 N N N 72.585 28.824 22.947 6.604 -4.372 -1.179 H17 C4N 47 C4N H18 H18 H 0 1 N N N 68.643 34.107 23.781 0.345 0.166 0.468 H18 C4N 48 C4N H19 H19 H 0 1 N N N 66.518 31.809 28.148 4.602 3.228 1.355 H19 C4N 49 C4N H20 H20 H 0 1 N N N 73.230 30.980 22.156 4.547 -3.909 -2.380 H20 C4N 50 C4N H21 H21 H 0 1 N N N 71.650 37.067 23.085 -4.590 -3.221 -0.494 H21 C4N 51 C4N H22 H22 H 0 1 N N N 69.372 37.048 22.109 -3.211 -1.869 -2.021 H22 C4N 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 C4N C21 N7 SING N N 1 C4N O8 C6 DOUB N N 2 C4N N7 C6 SING N N 3 C4N N7 C22 SING N N 4 C4N C6 C1 SING N N 5 C4N C17 C19 DOUB Y N 6 C4N C17 C18 SING Y N 7 C4N C19 C16 SING Y N 8 C4N C28 C26 DOUB Y N 9 C4N C28 C23 SING Y N 10 C4N C22 C23 SING N N 11 C4N C26 C25 SING Y N 12 C4N C1 C4 DOUB Y N 13 C4N C1 C2 SING Y N 14 C4N C30 C18 SING N N 15 C4N C18 C20 DOUB Y N 16 C4N C16 C15 DOUB Y N 17 C4N C23 C24 DOUB Y N 18 C4N O5 C2 SING N N 19 C4N C4 C9 SING Y N 20 C4N C2 C3 DOUB Y N 21 C4N C15 C20 SING Y N 22 C4N C15 C14 SING N N 23 C4N C25 CL SING N N 24 C4N C25 C27 DOUB Y N 25 C4N C24 C27 SING Y N 26 C4N C9 C10 DOUB Y N 27 C4N C9 C13 SING Y N 28 C4N C3 C10 SING Y N 29 C4N C14 C13 SING N N 30 C4N C10 N11 SING Y N 31 C4N C13 N12 DOUB Y N 32 C4N N11 N12 SING Y N 33 C4N C3 H1 SING N N 34 C4N O5 H2 SING N N 35 C4N C14 H3 SING N N 36 C4N C14 H4 SING N N 37 C4N C16 H5 SING N N 38 C4N C19 H6 SING N N 39 C4N C20 H7 SING N N 40 C4N C21 H8 SING N N 41 C4N C21 H9 SING N N 42 C4N C21 H10 SING N N 43 C4N C22 H11 SING N N 44 C4N C22 H12 SING N N 45 C4N C24 H13 SING N N 46 C4N C27 H14 SING N N 47 C4N C30 H15 SING N N 48 C4N C30 H16 SING N N 49 C4N C30 H17 SING N N 50 C4N C4 H18 SING N N 51 C4N N11 H19 SING N N 52 C4N C17 H20 SING N N 53 C4N C26 H21 SING N N 54 C4N C28 H22 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 C4N InChI InChI 1.03 "InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)" C4N InChIKey InChI 1.03 UBRJYXJWUMYXSG-UHFFFAOYSA-N C4N SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O" C4N SMILES CACTVS 3.385 "CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O" C4N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccc(cc4)Cl" C4N SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccc(cc4)Cl" # 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 C4N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-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 C4N "Create component" 2017-11-11 EBI C4N "Initial release" 2018-05-30 RCSB #