data_4QC
# 
_chem_comp.id                                    4QC 
_chem_comp.name                                  "3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-22 
_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                        533.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4QC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G00 
_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 
4QC C1   C1   C 0 1 Y N N 17.942 8.090  52.861 5.173  -2.992 -0.144 C1   4QC 1  
4QC C2   C2   C 0 1 N N N 17.335 7.323  51.774 6.394  -3.482 -0.818 C2   4QC 2  
4QC C3   C3   C 0 1 Y N N 17.789 9.860  54.594 3.235  -3.415 1.215  C3   4QC 3  
4QC C7   C7   C 0 1 Y N N 23.633 8.604  54.041 3.468  2.361  0.255  C7   4QC 4  
4QC C8   C8   C 0 1 Y N N 23.375 7.690  55.082 2.137  2.024  0.126  C8   4QC 5  
4QC C9   C9   C 0 1 Y N N 21.998 7.671  55.332 2.049  0.635  0.155  C9   4QC 6  
4QC C10  C10  C 0 1 N N N 25.034 8.976  53.574 4.023  3.762  0.267  C10  4QC 7  
4QC C11  C11  C 0 1 N N N 21.710 2.774  62.715 -6.393 0.622  -1.110 C11  4QC 8  
4QC C12  C12  C 0 1 N N N 23.698 6.419  57.188 -0.147 2.107  -0.807 C12  4QC 9  
4QC C13  C13  C 0 1 N N N 21.430 6.899  56.385 0.748  -0.036 0.019  C13  4QC 10 
4QC C14  C14  C 0 1 Y N N 21.630 5.212  58.003 -1.593 0.208  -0.228 C14  4QC 11 
4QC C15  C15  C 0 1 Y N N 20.893 5.666  59.216 -2.352 0.001  -1.373 C15  4QC 12 
4QC C16  C16  C 0 1 Y N N 20.308 4.661  60.101 -3.622 -0.527 -1.274 C16  4QC 13 
4QC C19  C19  C 0 1 Y N N 21.690 3.772  57.653 -2.114 -0.111 1.021  C19  4QC 14 
4QC C20  C20  C 0 1 N N N 23.022 1.541  64.582 -5.764 2.876  -0.827 C20  4QC 15 
4QC C21  C21  C 0 1 Y N N 18.744 1.364  60.419 -5.719 -2.632 0.720  C21  4QC 16 
4QC C22  C22  C 0 1 Y N N 18.115 0.467  61.398 -6.994 -3.151 0.819  C22  4QC 17 
4QC C24  C24  C 0 1 N N N 24.280 6.715  55.814 0.911  2.886  -0.024 C24  4QC 18 
4QC C27  C27  C 0 1 Y N N 19.900 2.188  60.822 -5.516 -1.406 0.087  C27  4QC 19 
4QC F    F    F 0 1 N N N 25.504 7.925  52.982 5.421  3.710  0.301  F    4QC 20 
4QC F1   F1   F 0 1 N N N 25.818 9.332  54.580 3.609  4.438  -0.886 F1   4QC 21 
4QC F2   F2   F 0 1 N N N 24.940 9.973  52.720 3.555  4.439  1.398  F2   4QC 22 
4QC O1   O1   O 0 1 N N N 20.219 6.892  56.643 0.624  -1.232 0.205  O1   4QC 23 
4QC N2   N2   N 0 1 Y N N 21.413 8.522  54.417 3.303  0.153  0.310  N2   4QC 24 
4QC N3   N3   N 0 1 Y N N 22.425 9.085  53.656 4.173  1.255  0.366  N3   4QC 25 
4QC N4   N4   N 0 1 N N N 22.251 6.133  57.153 -0.305 0.739  -0.331 N4   4QC 26 
4QC C    C    C 0 1 Y N N 17.129 9.061  53.580 4.375  -3.875 0.587  C    4QC 27 
4QC C4   C4   C 0 1 Y N N 19.221 9.668  54.867 2.879  -2.083 1.124  C4   4QC 28 
4QC C5   C5   C 0 1 Y N N 20.042 8.685  54.144 3.667  -1.196 0.399  C5   4QC 29 
4QC C6   C6   C 0 1 Y N N 19.381 7.876  53.119 4.811  -1.649 -0.240 C6   4QC 30 
4QC C17  C17  C 0 1 Y N N 20.442 3.203  59.806 -4.148 -0.843 -0.023 C17  4QC 31 
4QC C18  C18  C 0 1 Y N N 21.101 2.773  58.543 -3.385 -0.635 1.125  C18  4QC 32 
4QC C25  C25  C 0 1 Y N N 20.401 2.029  62.227 -6.604 -0.707 -0.431 C25  4QC 33 
4QC N7   N7   N 0 1 N N N 22.277 2.736  64.110 -6.115 1.650  -0.098 N7   4QC 34 
4QC C23  C23  C 0 1 N N N 23.133 3.891  64.455 -7.384 1.918  0.592  C23  4QC 35 
4QC O2   O2   O 0 1 N N N 15.927 7.236  51.386 7.088  -2.712 -1.454 O2   4QC 36 
4QC N1   N1   N 0 1 N N N 18.183 6.663  51.085 6.739  -4.782 -0.727 N1   4QC 37 
4QC C28  C28  C 0 1 Y N N 18.579 0.326  62.798 -8.070 -2.455 0.297  C28  4QC 38 
4QC C29  C29  C 0 1 Y N N 19.738 1.135  63.189 -7.875 -1.236 -0.326 C29  4QC 39 
4QC H3   H3   H 0 1 N N N 17.228 10.597 55.149 2.619  -4.099 1.780  H3   4QC 40 
4QC H111 1H11 H 0 0 N N N 21.377 3.821  62.662 -7.291 0.893  -1.665 H111 4QC 41 
4QC H112 2H11 H 0 0 N N N 22.510 2.361  62.084 -5.550 0.550  -1.796 H112 4QC 42 
4QC H121 1H12 H 0 0 N N N 23.843 7.316  57.808 0.140  2.084  -1.858 H121 4QC 43 
4QC H122 2H12 H 0 0 N N N 24.214 5.539  57.599 -1.102 2.624  -0.716 H122 4QC 44 
4QC H15  H15  H 0 1 N N N 20.793 6.718  59.437 -1.946 0.250  -2.343 H15  4QC 45 
4QC H16  H16  H 0 1 N N N 19.770 4.978  60.982 -4.211 -0.688 -2.165 H16  4QC 46 
4QC H19  H19  H 0 1 N N N 22.171 3.460  56.737 -1.522 0.051  1.910  H19  4QC 47 
4QC H201 1H20 H 0 0 N N N 22.429 1.018  65.346 -5.547 3.673  -0.116 H201 4QC 48 
4QC H202 2H20 H 0 0 N N N 23.983 1.856  65.015 -4.885 2.692  -1.445 H202 4QC 49 
4QC H203 3H20 H 0 0 N N N 23.206 0.865  63.734 -6.599 3.173  -1.462 H203 4QC 50 
4QC H21  H21  H 0 1 N N N 18.363 1.420  59.410 -4.880 -3.176 1.127  H21  4QC 51 
4QC H22  H22  H 0 1 N N N 17.268 -0.122 61.080 -7.152 -4.103 1.305  H22  4QC 52 
4QC H241 1H24 H 0 0 N N N 25.281 7.157  55.927 1.169  3.797  -0.564 H241 4QC 53 
4QC H242 2H24 H 0 0 N N N 24.355 5.781  55.238 0.522  3.142  0.962  H242 4QC 54 
4QC H    H    H 0 1 N N N 16.077 9.181  53.367 4.650  -4.916 0.661  H    4QC 55 
4QC H4   H4   H 0 1 N N N 19.689 10.273 55.629 1.986  -1.729 1.617  H4   4QC 56 
4QC H6   H6   H 0 1 N N N 19.935 7.136  52.561 5.424  -0.962 -0.804 H6   4QC 57 
4QC H18  H18  H 0 1 N N N 21.144 1.725  58.284 -3.789 -0.883 2.095  H18  4QC 58 
4QC H231 1H23 H 0 0 N N N 22.613 4.824  64.193 -7.730 1.008  1.082  H231 4QC 59 
4QC H232 2H23 H 0 0 N N N 24.078 3.827  63.895 -7.234 2.698  1.338  H232 4QC 60 
4QC H233 3H23 H 0 0 N N N 23.346 3.881  65.534 -8.129 2.246  -0.132 H233 4QC 61 
4QC HN11 1HN1 H 0 0 N N N 19.171 6.644  51.238 6.186  -5.396 -0.220 HN11 4QC 62 
4QC HN12 2HN1 H 0 0 N N N 17.695 6.168  50.366 7.541  -5.103 -1.170 HN12 4QC 63 
4QC H28  H28  H 0 1 N N N 18.089 -0.338 63.495 -9.066 -2.865 0.377  H28  4QC 64 
4QC H29  H29  H 0 1 N N N 20.111 1.073  64.201 -8.718 -0.697 -0.731 H29  4QC 65 
# 
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 
4QC C1  C2   SING N N 1  
4QC C1  C    SING Y N 2  
4QC C1  C6   DOUB Y N 3  
4QC C2  O2   DOUB N N 4  
4QC C2  N1   SING N N 5  
4QC C3  C    DOUB Y N 6  
4QC C3  C4   SING Y N 7  
4QC C3  H3   SING N N 8  
4QC C7  C8   SING Y N 9  
4QC C7  C10  SING N N 10 
4QC C7  N3   DOUB Y N 11 
4QC C8  C9   DOUB Y N 12 
4QC C8  C24  SING N N 13 
4QC C9  C13  SING N N 14 
4QC C9  N2   SING Y N 15 
4QC C10 F    SING N N 16 
4QC C10 F1   SING N N 17 
4QC C10 F2   SING N N 18 
4QC C11 C25  SING N N 19 
4QC C11 N7   SING N N 20 
4QC C11 H111 SING N N 21 
4QC C11 H112 SING N N 22 
4QC C12 C24  SING N N 23 
4QC C12 N4   SING N N 24 
4QC C12 H121 SING N N 25 
4QC C12 H122 SING N N 26 
4QC C13 O1   DOUB N N 27 
4QC C13 N4   SING N N 28 
4QC C14 C15  SING Y N 29 
4QC C14 C19  DOUB Y N 30 
4QC C14 N4   SING N N 31 
4QC C15 C16  DOUB Y N 32 
4QC C15 H15  SING N N 33 
4QC C16 C17  SING Y N 34 
4QC C16 H16  SING N N 35 
4QC C19 C18  SING Y N 36 
4QC C19 H19  SING N N 37 
4QC C20 N7   SING N N 38 
4QC C20 H201 SING N N 39 
4QC C20 H202 SING N N 40 
4QC C20 H203 SING N N 41 
4QC C21 C22  SING Y N 42 
4QC C21 C27  DOUB Y N 43 
4QC C21 H21  SING N N 44 
4QC C22 C28  DOUB Y N 45 
4QC C22 H22  SING N N 46 
4QC C24 H241 SING N N 47 
4QC C24 H242 SING N N 48 
4QC C27 C17  SING N N 49 
4QC C27 C25  SING Y N 50 
4QC N2  N3   SING Y N 51 
4QC N2  C5   SING N N 52 
4QC C   H    SING N N 53 
4QC C4  C5   DOUB Y N 54 
4QC C4  H4   SING N N 55 
4QC C5  C6   SING Y N 56 
4QC C6  H6   SING N N 57 
4QC C17 C18  DOUB Y N 58 
4QC C18 H18  SING N N 59 
4QC C25 C29  DOUB Y N 60 
4QC N7  C23  SING N N 61 
4QC C23 H231 SING N N 62 
4QC C23 H232 SING N N 63 
4QC C23 H233 SING N N 64 
4QC N1  HN11 SING N N 65 
4QC N1  HN12 SING N N 66 
4QC C28 C29  SING Y N 67 
4QC C28 H28  SING N N 68 
4QC C29 H29  SING N N 69 
# 
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 
4QC SMILES           ACDLabs              10.04 FC(F)(F)c1nn(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)c5cc(C(=O)N)ccc5                                                                                                                            
4QC InChI            InChI                1.02b InChI=1/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)/f/h33H2 
4QC InChIKey         InChI                1.02b PKGPGSWPKRHPKB-UYLYIRGYCI                                                                                                                                                                      
4QC SMILES_CANONICAL CACTVS               3.341 CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O                                                                                                                            
4QC SMILES           CACTVS               3.341 CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O                                                                                                                            
4QC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O                                                                                                                            
4QC SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O                                                                                                                            
# 
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 
4QC "SYSTEMATIC NAME" ACDLabs              10.04 "3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]benzamide" 
4QC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[6-[4-[2-(dimethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide              
# 
