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                    2008-10-14 
_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 N 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 Y 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 N N 50 
C92 C20 N27  SING N N 51 
C92 N27 HN27 SING N N 52 
C92 N27 HN2A SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h23,25H,22H2 
C92 InChIKey         InChI                1.02b CLEGTVIMOPPIBR-GCYWJXMPCR                                                                                                                                                       
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                                                                                                                                     
# 
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"   
# 
