data_17P
# 
_chem_comp.id                                    17P 
_chem_comp.name                                  "1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-06-08 
_chem_comp.pdbx_modified_date                    2012-03-16 
_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                        388.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     17P 
_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        3RVG 
_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 
17P C    C    C 0 1 Y N N -24.433 -35.363 6.077  0.489  0.119  -0.066 C    17P 1  
17P C1   C1   C 0 1 Y N N -23.517 -36.340 5.324  1.362  1.217  -0.006 C1   17P 2  
17P N    N    N 0 1 Y N N -24.423 -37.167 4.492  0.602  2.375  0.006  N    17P 3  
17P C2   C2   C 0 1 Y N N -25.832 -36.983 4.894  -0.733 2.070  -0.044 C2   17P 4  
17P C3   C3   C 0 1 Y N N -25.851 -35.938 5.992  -0.873 0.676  -0.096 C3   17P 5  
17P C4   C4   C 0 1 Y N N -27.007 -37.913 4.681  -1.907 2.853  -0.056 C4   17P 6  
17P C5   C5   C 0 1 Y N N -28.341 -37.336 5.099  -3.143 2.211  -0.114 C5   17P 7  
17P N6   N6   N 0 1 Y N N -28.408 -36.032 5.766  -3.229 0.897  -0.156 N6   17P 8  
17P C7   C7   C 0 1 Y N N -27.218 -35.465 6.442  -2.155 0.118  -0.153 C7   17P 9  
17P C8   C8   C 0 1 Y N N -23.734 -34.320 6.943  0.997  -1.179 -0.091 C8   17P 10 
17P C9   C9   C 0 1 Y N N -22.243 -34.523 7.155  2.346  -1.388 -0.057 C9   17P 11 
17P C10  C10  C 0 1 Y N N -21.390 -35.023 5.988  3.224  -0.303 0.003  C10  17P 12 
17P C11  C11  C 0 1 Y N N -22.006 -36.164 5.184  2.733  0.996  0.029  C11  17P 13 
17P C12  C12  C 0 1 N N N -26.850 -39.021 3.683  -1.828 4.322  -0.009 C12  17P 14 
17P N13  N13  N 0 1 N N N -27.379 -34.190 7.168  -2.304 -1.256 -0.205 N13  17P 15 
17P C14  C14  C 0 1 N N N -28.724 -33.804 7.627  -3.644 -1.846 -0.265 C14  17P 16 
17P C15  C15  C 0 1 N N N -28.639 -33.141 9.010  -3.564 -3.226 -0.920 C15  17P 17 
17P C16  C16  C 0 1 N N N -29.974 -32.532 9.423  -4.963 -3.842 -0.983 C16  17P 18 
17P C17  C17  C 0 1 N N N -30.537 -31.616 8.325  -5.522 -3.982 0.435  C17  17P 19 
17P C18  C18  C 0 1 N N N -30.731 -32.408 7.039  -5.602 -2.602 1.090  C18  17P 20 
17P C19  C19  C 0 1 N N N -29.384 -32.941 6.556  -4.203 -1.986 1.153  C19  17P 21 
17P N20  N20  N 0 1 N N N -28.124 -39.570 3.156  -2.956 5.059  -0.021 N20  17P 22 
17P O    O    O 0 1 N N N -25.604 -39.708 3.724  -0.744 4.872  0.042  O    17P 23 
17P C21  C21  C 0 1 Y N N -19.869 -34.952 6.117  4.689  -0.540 0.040  C21  17P 24 
17P C22  C22  C 0 1 Y N N -19.157 -35.070 7.454  5.310  -1.755 0.022  C22  17P 25 
17P N23  N23  N 0 1 Y N N -17.728 -35.371 7.185  6.640  -1.534 0.069  N23  17P 26 
17P N24  N24  N 0 1 Y N N -17.437 -35.382 5.776  6.852  -0.151 0.117  N24  17P 27 
17P C25  C25  C 0 1 Y N N -18.747 -35.140 5.117  5.691  0.449  0.095  C25  17P 28 
17P C26  C26  C 0 1 N N N -16.608 -35.269 8.194  7.682  -2.563 0.070  C26  17P 29 
17P HN   HN   H 0 1 N N N -24.120 -37.771 3.755  0.964  3.275  0.045  HN   17P 30 
17P H5   H5   H 0 1 N N N -29.249 -37.887 4.905  -4.047 2.802  -0.123 H5   17P 31 
17P H8   H8   H 0 1 N N N -24.266 -33.488 7.379  0.322  -2.022 -0.137 H8   17P 32 
17P H9   H9   H 0 1 N N N -21.793 -34.317 8.115  2.735  -2.395 -0.076 H9   17P 33 
17P H11  H11  H 0 1 N N N -21.410 -36.808 4.554  3.415  1.832  0.075  H11  17P 34 
17P HN13 HN13 H 0 0 N N N -26.807 -34.254 7.986  -1.521 -1.829 -0.202 HN13 17P 35 
17P H14  H14  H 0 1 N N N -29.367 -34.686 7.763  -4.298 -1.202 -0.852 H14  17P 36 
17P H15  H15  H 0 1 N N N -28.353 -33.902 9.751  -3.165 -3.127 -1.930 H15  17P 37 
17P H15A H15A H 0 0 N N N -27.882 -32.344 8.974  -2.909 -3.870 -0.333 H15A 17P 38 
17P H16  H16  H 0 1 N N N -30.692 -33.344 9.610  -5.618 -3.199 -1.570 H16  17P 39 
17P H16A H16A H 0 0 N N N -29.826 -31.940 10.338 -4.906 -4.826 -1.449 H16A 17P 40 
17P H17  H17  H 0 1 N N N -31.505 -31.209 8.651  -6.519 -4.422 0.390  H17  17P 41 
17P H17A H17A H 0 0 N N N -29.832 -30.791 8.142  -4.867 -4.626 1.022  H17A 17P 42 
17P H18  H18  H 0 1 N N N -31.411 -33.251 7.228  -6.257 -1.958 0.503  H18  17P 43 
17P H18A H18A H 0 0 N N N -31.163 -31.753 6.268  -6.000 -2.702 2.100  H18A 17P 44 
17P H19  H19  H 0 1 N N N -28.725 -32.091 6.325  -3.548 -2.630 1.740  H19  17P 45 
17P H19A H19A H 0 0 N N N -29.543 -33.550 5.653  -4.259 -1.003 1.620  H19A 17P 46 
17P HN20 HN20 H 0 0 N N N -28.154 -40.499 2.788  -3.821 4.621  -0.061 HN20 17P 47 
17P HN2A HN2A H 0 0 N N N -28.953 -39.010 3.169  -2.904 6.027  0.011  HN2A 17P 48 
17P H22  H22  H 0 1 N N N -19.610 -34.955 8.428  4.825  -2.719 -0.022 H22  17P 49 
17P H25  H25  H 0 1 N N N -18.883 -35.102 4.046  5.528  1.516  0.116  H25  17P 50 
17P H26  H26  H 0 1 N N N -15.644 -35.212 7.668  7.971  -2.788 -0.957 H26  17P 51 
17P H26A H26A H 0 0 N N N -16.746 -34.364 8.804  8.550  -2.201 0.621  H26A 17P 52 
17P H26B H26B H 0 0 N N N -16.619 -36.156 8.845  7.300  -3.467 0.546  H26B 17P 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 
17P C1  C    DOUB Y N 1  
17P C3  C    SING Y N 2  
17P C   C8   SING Y N 3  
17P N   C1   SING Y N 4  
17P C11 C1   SING Y N 5  
17P N   C2   SING Y N 6  
17P N   HN   SING N N 7  
17P C4  C2   DOUB Y N 8  
17P C2  C3   SING Y N 9  
17P C3  C7   DOUB Y N 10 
17P C12 C4   SING N N 11 
17P C4  C5   SING Y N 12 
17P C5  N6   DOUB Y N 13 
17P C5  H5   SING N N 14 
17P N6  C7   SING Y N 15 
17P C7  N13  SING N N 16 
17P C8  C9   DOUB Y N 17 
17P C8  H8   SING N N 18 
17P C10 C9   SING Y N 19 
17P C9  H9   SING N N 20 
17P C11 C10  DOUB Y N 21 
17P C10 C21  SING N N 22 
17P C11 H11  SING N N 23 
17P N20 C12  SING N N 24 
17P C12 O    DOUB N N 25 
17P N13 C14  SING N N 26 
17P N13 HN13 SING N N 27 
17P C19 C14  SING N N 28 
17P C14 C15  SING N N 29 
17P C14 H14  SING N N 30 
17P C15 C16  SING N N 31 
17P C15 H15  SING N N 32 
17P C15 H15A SING N N 33 
17P C17 C16  SING N N 34 
17P C16 H16  SING N N 35 
17P C16 H16A SING N N 36 
17P C18 C17  SING N N 37 
17P C17 H17  SING N N 38 
17P C17 H17A SING N N 39 
17P C19 C18  SING N N 40 
17P C18 H18  SING N N 41 
17P C18 H18A SING N N 42 
17P C19 H19  SING N N 43 
17P C19 H19A SING N N 44 
17P N20 HN20 SING N N 45 
17P N20 HN2A SING N N 46 
17P C25 C21  SING Y N 47 
17P C21 C22  DOUB Y N 48 
17P N23 C22  SING Y N 49 
17P C22 H22  SING N N 50 
17P N24 N23  SING Y N 51 
17P N23 C26  SING N N 52 
17P C25 N24  DOUB Y N 53 
17P C25 H25  SING N N 54 
17P C26 H26  SING N N 55 
17P C26 H26A SING N N 56 
17P C26 H26B SING N N 57 
# 
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 
17P SMILES           ACDLabs              12.01 "O=C(N)c4cnc(NC1CCCCC1)c5c3c(cc(c2cn(nc2)C)cc3)nc45"                                                                                                          
17P InChI            InChI                1.03  "InChI=1S/C22H24N6O/c1-28-12-14(10-25-28)13-7-8-16-18(9-13)27-20-17(21(23)29)11-24-22(19(16)20)26-15-5-3-2-4-6-15/h7-12,15,27H,2-6H2,1H3,(H2,23,29)(H,24,26)" 
17P InChIKey         InChI                1.03  NSYNFVRSQTTZAL-UHFFFAOYSA-N                                                                                                                                   
17P SMILES_CANONICAL CACTVS               3.370 "Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2"                                                                                                       
17P SMILES           CACTVS               3.370 "Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2"                                                                                                       
17P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5"                                                                                                         
17P SMILES           "OpenEye OEToolkits" 1.7.2 "Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5"                                                                                                         
# 
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 
17P "SYSTEMATIC NAME" ACDLabs              12.01 "1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide" 
17P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(cyclohexylamino)-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-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 
17P "Create component" 2011-06-08 RCSB 
# 
