data_C92 # _chem_comp.id C92 _chem_comp.name "N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-01 _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 366.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C92 _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 3CPB _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 C92 C23 C23 C 0 1 N N N 29.707 2.426 10.593 8.123 -0.160 0.635 C23 C92 1 C92 C24 C24 C 0 1 N N N 28.722 2.931 9.546 8.979 -0.569 -0.580 C24 C92 2 C92 C25 C25 C 0 1 N N N 28.252 4.269 10.128 8.383 -1.927 -1.025 C25 C92 3 C92 C26 C26 C 0 1 N N N 28.266 4.069 11.651 6.864 -1.722 -0.806 C26 C92 4 C92 C12 C12 C 0 1 N N N 28.973 2.727 11.899 6.777 -0.893 0.492 C12 C92 5 C92 C13 C13 C 0 1 N N N 29.994 2.898 13.022 5.636 0.121 0.391 C13 C92 6 C92 C11 C11 C 0 1 N N N 29.987 1.669 13.926 4.297 -0.619 0.374 C11 C92 7 C92 N10 N10 N 0 1 N N N 30.088 2.068 15.337 3.204 0.352 0.278 N10 C92 8 C92 C8 C8 C 0 1 N N N 29.040 2.488 16.051 1.925 -0.073 0.247 C8 C92 9 C92 O9 O9 O 0 1 N N N 27.892 2.577 15.615 1.679 -1.262 0.299 O9 C92 10 C92 C4 C4 C 0 1 Y N N 29.336 2.843 17.511 0.822 0.906 0.150 C4 C92 11 C92 C3 C3 C 0 1 Y N N 28.289 2.784 18.426 -0.500 0.469 0.123 C3 C92 12 C92 C5 C5 C 0 1 Y N N 30.615 3.201 17.934 1.104 2.273 0.089 C5 C92 13 C92 C6 C6 C 0 1 Y N N 30.833 3.502 19.277 0.075 3.190 -0.001 C6 C92 14 C92 C7 C7 C 0 1 Y N N 29.780 3.451 20.196 -1.238 2.763 -0.033 C7 C92 15 C92 C14 C14 C 0 1 N N N 30.068 3.791 21.659 -2.354 3.770 -0.132 C14 C92 16 C92 C2 C2 C 0 1 Y N N 28.494 3.098 19.765 -1.533 1.398 0.032 C2 C92 17 C92 C1 C1 C 0 1 N N N 27.284 2.990 20.708 -2.940 0.943 0.003 C1 C92 18 C92 O15 O15 O 0 1 N N N 26.900 1.869 21.043 -3.834 1.744 -0.188 O15 C92 19 C92 N16 N16 N 0 1 N N N 26.706 4.135 21.098 -3.230 -0.360 0.189 N16 C92 20 C92 C17 C17 C 0 1 Y N N 25.634 4.199 21.917 -4.551 -0.808 0.063 C17 C92 21 C92 C22 C22 C 0 1 Y N N 25.094 3.069 22.540 -5.419 -0.201 -0.844 C22 C92 22 C92 C21 C21 C 0 1 Y N N 23.986 3.198 23.372 -6.714 -0.676 -0.934 C21 C92 23 C92 C20 C20 C 0 1 Y N N 23.436 4.460 23.571 -7.106 -1.737 -0.124 C20 C92 24 C92 N27 N27 N 0 1 N N N 22.376 4.603 24.362 -8.408 -2.223 -0.208 N27 C92 25 C92 N19 N19 N 0 1 Y N N 23.974 5.535 22.963 -6.255 -2.289 0.726 N19 C92 26 C92 C18 C18 C 0 1 Y N N 25.030 5.434 22.162 -5.010 -1.864 0.835 C18 C92 27 C92 H23 H23 H 0 1 N N N 29.917 1.352 10.477 8.616 -0.462 1.559 H23 C92 28 C92 H23A H23A H 0 0 N N N 30.698 2.900 10.528 7.962 0.919 0.634 H23A C92 29 C92 H24 H24 H 0 1 N N N 29.203 3.062 8.566 8.887 0.168 -1.378 H24 C92 30 C92 H24A H24A H 0 0 N N N 27.896 2.229 9.359 10.023 -0.687 -0.289 H24A C92 31 C92 H25 H25 H 0 1 N N N 28.927 5.086 9.832 8.600 -2.119 -2.076 H25 C92 32 C92 H25A H25A H 0 0 N N N 27.254 4.549 9.760 8.758 -2.737 -0.399 H25A C92 33 C92 H26 H26 H 0 1 N N N 28.808 4.889 12.144 6.429 -1.171 -1.640 H26 C92 34 C92 H26A H26A H 0 0 N N N 27.246 4.066 12.063 6.364 -2.682 -0.680 H26A C92 35 C92 H12 H12 H 0 1 N N N 28.274 1.927 12.184 6.618 -1.551 1.346 H12 C92 36 C92 H13 H13 H 0 1 N N N 30.996 3.023 12.586 5.670 0.792 1.249 H13 C92 37 C92 H13A H13A H 0 0 N N N 29.731 3.785 13.617 5.743 0.699 -0.527 H13A C92 38 C92 H11 H11 H 0 1 N N N 29.049 1.115 13.774 4.263 -1.290 -0.484 H11 C92 39 C92 H11A H11A H 0 0 N N N 30.849 1.035 13.672 4.189 -1.197 1.292 H11A C92 40 C92 HN10 HN10 H 0 0 N N N 30.982 2.023 15.783 3.400 1.301 0.236 HN10 C92 41 C92 H3 H3 H 0 1 N N N 27.305 2.491 18.092 -0.723 -0.587 0.174 H3 C92 42 C92 H5 H5 H 0 1 N N N 31.430 3.245 17.227 2.128 2.614 0.114 H5 C92 43 C92 H6 H6 H 0 1 N N N 31.823 3.777 19.611 0.297 4.246 -0.047 H6 C92 44 C92 H14 H14 H 0 1 N N N 30.137 2.863 22.245 -2.661 3.871 -1.173 H14 C92 45 C92 H14A H14A H 0 0 N N N 31.019 4.339 21.727 -3.202 3.433 0.465 H14A C92 46 C92 H14B H14B H 0 0 N N N 29.255 4.416 22.057 -2.008 4.734 0.240 H14B C92 47 C92 HN16 HN16 H 0 0 N N N 27.092 4.994 20.762 -2.523 -0.988 0.409 HN16 C92 48 C92 H22 H22 H 0 1 N N N 25.536 2.098 22.376 -5.088 0.621 -1.460 H22 C92 49 C92 H21 H21 H 0 1 N N N 23.560 2.332 23.856 -7.413 -0.229 -1.626 H21 C92 50 C92 HN27 HN27 H 0 0 N N N 22.674 4.639 25.316 -9.036 -1.822 -0.829 HN27 C92 51 C92 HN2A HN2A H 0 0 N N N 21.899 5.451 24.130 -8.687 -2.962 0.355 HN2A C92 52 C92 H18 H18 H 0 1 N N N 25.427 6.322 21.693 -4.343 -2.343 1.536 H18 C92 53 # 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 C92 C24 C23 SING N N 1 C92 C23 C12 SING N N 2 C92 C23 H23 SING N N 3 C92 C23 H23A SING N N 4 C92 C24 C25 SING N N 5 C92 C24 H24 SING N N 6 C92 C24 H24A SING N N 7 C92 C25 C26 SING N N 8 C92 C25 H25 SING N N 9 C92 C25 H25A SING N N 10 C92 C26 C12 SING N N 11 C92 C26 H26 SING N N 12 C92 C26 H26A SING N N 13 C92 C12 C13 SING N N 14 C92 C12 H12 SING N N 15 C92 C13 C11 SING N N 16 C92 C13 H13 SING N N 17 C92 C13 H13A SING N N 18 C92 C11 N10 SING N N 19 C92 C11 H11 SING N N 20 C92 C11 H11A SING N N 21 C92 N10 C8 SING N N 22 C92 N10 HN10 SING N N 23 C92 O9 C8 DOUB N N 24 C92 C8 C4 SING N N 25 C92 C4 C5 DOUB Y N 26 C92 C4 C3 SING Y N 27 C92 C3 C2 DOUB Y N 28 C92 C3 H3 SING N N 29 C92 C5 C6 SING Y N 30 C92 C5 H5 SING N N 31 C92 C6 C7 DOUB Y N 32 C92 C6 H6 SING N N 33 C92 C2 C7 SING Y N 34 C92 C7 C14 SING N N 35 C92 C14 H14 SING N N 36 C92 C14 H14A SING N N 37 C92 C14 H14B SING N N 38 C92 C2 C1 SING N N 39 C92 C1 O15 DOUB N N 40 C92 C1 N16 SING N N 41 C92 N16 C17 SING N N 42 C92 N16 HN16 SING N N 43 C92 C17 C18 DOUB Y N 44 C92 C17 C22 SING Y N 45 C92 C22 C21 DOUB Y N 46 C92 C22 H22 SING N N 47 C92 C21 C20 SING Y N 48 C92 C21 H21 SING N N 49 C92 N19 C20 DOUB Y N 50 C92 C20 N27 SING N N 51 C92 N27 HN27 SING N N 52 C92 N27 HN2A SING N N 53 C92 C18 N19 SING Y N 54 C92 C18 H18 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 C92 SMILES ACDLabs 10.04 "O=C(NCCC1CCCC1)c3cc(C(=O)Nc2cnc(N)cc2)c(cc3)C" C92 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NCCC3CCCC3" C92 SMILES CACTVS 3.341 "Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NCCC3CCCC3" C92 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O)NCCC3CCCC3" C92 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O)NCCC3CCCC3" C92 InChI InChI 1.03 "InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)" C92 InChIKey InChI 1.03 CLEGTVIMOPPIBR-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 C92 "SYSTEMATIC NAME" ACDLabs 10.04 "N~3~-(6-aminopyridin-3-yl)-N~1~-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide" C92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C92 "Create component" 2008-04-01 RCSB C92 "Modify aromatic_flag" 2011-06-04 RCSB C92 "Modify descriptor" 2011-06-04 RCSB #