data_G6G
# 
_chem_comp.id                                    G6G 
_chem_comp.name                                  N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H37 N9 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-09 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        615.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6G 
_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        3G6G 
_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 
G6G C1   C1   C 0 1 Y N N 15.324 38.083 5.699  -10.062 -1.707 -0.803 C1   G6G 1  
G6G C2   C2   C 0 1 Y N N 15.419 39.284 4.969  -11.257 -1.056 -1.037 C2   G6G 2  
G6G C3   C3   C 0 1 Y N N 14.258 39.966 4.592  -11.445 0.238  -0.572 C3   G6G 3  
G6G C4   C4   C 0 1 Y N N 13.021 39.420 4.966  -10.433 0.878  0.128  C4   G6G 4  
G6G C5   C5   C 0 1 Y N N 12.943 38.227 5.704  -9.238  0.228  0.363  C5   G6G 5  
G6G C6   C6   C 0 1 Y N N 14.087 37.544 6.087  -9.049  -1.067 -0.101 C6   G6G 6  
G6G C8   C8   C 0 1 N N N 15.652 41.459 3.333  -12.747 2.208  -0.297 C8   G6G 7  
G6G C10  C10  C 0 1 Y N N 13.054 35.806 7.456  -6.652  -1.017 0.133  C10  G6G 8  
G6G C12  C12  C 0 1 Y N N 10.871 35.907 8.314  -4.358  -0.963 0.300  C12  G6G 9  
G6G C14  C14  C 0 1 Y N N 12.198 34.013 8.640  -5.532  0.981  -0.060 C14  G6G 10 
G6G C41  C41  C 0 1 N N N -1.113 29.084 6.825  11.068  -1.725 -0.610 C41  G6G 11 
G6G C42  C42  C 0 1 N N N -2.480 29.770 7.001  11.909  -1.556 0.657  C42  G6G 12 
G6G N43  N43  N 0 1 N N N -3.497 28.722 6.885  12.238  -0.135 0.837  N43  G6G 13 
G6G C46  C46  C 0 1 N N N -4.852 29.303 6.773  13.109  0.060  2.004  C46  G6G 14 
G6G C44  C44  C 0 1 N N N -3.411 27.677 7.939  11.017  0.675  0.951  C44  G6G 15 
G6G C45  C45  C 0 1 N N N -2.012 27.040 7.901  10.176  0.506  -0.317 C45  G6G 16 
G6G N40  N40  N 0 1 N N N -0.960 28.099 7.927  9.847   -0.915 -0.497 N40  G6G 17 
G6G C39  C39  C 0 1 N N N 0.401  27.516 8.076  8.976   -1.110 -1.663 C39  G6G 18 
G6G C36  C36  C 0 1 Y N N 1.465  28.564 8.385  7.638   -0.465 -1.404 C36  G6G 19 
G6G C37  C37  C 0 1 Y N N 2.614  28.587 7.600  7.430   0.856  -1.759 C37  G6G 20 
G6G C38  C38  C 0 1 Y N N 3.598  29.538 7.843  6.208   1.452  -1.525 C38  G6G 21 
G6G C35  C35  C 0 1 Y N N 1.315  29.490 9.408  6.622   -1.199 -0.818 C35  G6G 22 
G6G C34  C34  C 0 1 Y N N 2.313  30.444 9.655  5.395   -0.615 -0.579 C34  G6G 23 
G6G C32  C32  C 0 1 Y N N 3.458  30.465 8.870  5.180   0.719  -0.929 C32  G6G 24 
G6G C31  C31  C 0 1 N N N 4.601  31.476 9.074  3.868   1.351  -0.676 C31  G6G 25 
G6G O33  O33  O 0 1 N N N 5.476  31.553 8.207  3.683   2.512  -0.986 O33  G6G 26 
G6G N30  N30  N 0 1 N N N 4.562  32.184 10.227 2.878   0.641  -0.101 N30  G6G 27 
G6G C25  C25  C 0 1 Y N N 5.464  33.067 10.683 1.674   1.267  0.239  C25  G6G 28 
G6G C24  C24  C 0 1 Y N N 6.563  33.554 9.937  0.489   0.546  0.228  C24  G6G 29 
G6G C26  C26  C 0 1 Y N N 5.314  33.501 11.996 1.666   2.610  0.594  C26  G6G 30 
G6G C27  C27  C 0 1 Y N N 6.226  34.408 12.544 0.477   3.230  0.930  C27  G6G 31 
G6G C28  C28  C 0 1 Y N N 7.300  34.907 11.807 -0.706  2.516  0.914  C28  G6G 32 
G6G C29  C29  C 0 1 N N N 8.271  35.905 12.489 -2.000  3.196  1.281  C29  G6G 33 
G6G C23  C23  C 0 1 Y N N 7.476  34.490 10.474 -0.703  1.171  0.566  C23  G6G 34 
G6G N22  N22  N 0 1 N N N 8.524  34.956 9.737  -1.900  0.449  0.555  N22  G6G 35 
G6G C21  C21  C 0 1 Y N N 8.554  36.179 9.175  -1.874  -0.936 0.617  C21  G6G 36 
G6G N20  N20  N 0 1 Y N N 7.454  36.942 9.266  -0.723  -1.565 0.798  N20  G6G 37 
G6G C19  C19  C 0 1 Y N N 7.376  38.163 8.730  -0.654  -2.881 0.864  C19  G6G 38 
G6G C18  C18  C 0 1 Y N N 8.461  38.689 8.021  -1.788  -3.663 0.746  C18  G6G 39 
G6G C17  C17  C 0 1 Y N N 9.629  37.917 7.867  -3.018  -3.056 0.557  C17  G6G 40 
G6G C16  C16  C 0 1 Y N N 9.689  36.650 8.467  -3.068  -1.662 0.495  C16  G6G 41 
G6G N11  N11  N 0 1 Y N N 11.893 36.463 7.649  -5.497  -1.650 0.309  N11  G6G 42 
G6G N13  N13  N 0 1 Y N N 11.040 34.661 8.817  -4.381  0.357  0.114  N13  G6G 43 
G6G N15  N15  N 0 1 Y N N 13.200 34.561 7.974  -6.665  0.301  -0.051 N15  G6G 44 
G6G N9   N9   N 0 1 N N N 14.074 36.380 6.782  -7.836  -1.727 0.137  N9   G6G 45 
G6G O7   O7   O 0 1 N N N 14.303 41.152 3.866  -12.622 0.878  -0.804 O7   G6G 46 
G6G H1   H1   H 0 1 N N N 16.230 37.561 5.968  -9.917  -2.715 -1.161 H1   G6G 47 
G6G H2   H2   H 0 1 N N N 16.388 39.678 4.701  -12.045 -1.554 -1.582 H2   G6G 48 
G6G H4   H4   H 0 1 N N N 12.111 39.927 4.681  -10.581 1.885  0.490  H4   G6G 49 
G6G H5   H5   H 0 1 N N N 11.975 37.835 5.978  -8.450  0.727  0.908  H5   G6G 50 
G6G H8   H8   H 0 1 N N N 15.605 41.535 2.237  -11.977 2.840  -0.740 H8   G6G 51 
G6G H8A  H8A  H 0 1 N N N 16.003 42.414 3.752  -13.731 2.603  -0.550 H8A  G6G 52 
G6G H8B  H8B  H 0 1 N N N 16.349 40.656 3.615  -12.628 2.197  0.787  H8B  G6G 53 
G6G H14  H14  H 0 1 N N N 12.316 33.021 9.050  -5.547  2.051  -0.210 H14  G6G 54 
G6G H41  H41  H 0 1 N N N -1.069 28.573 5.852  11.643  -1.396 -1.475 H41  G6G 55 
G6G H41A H41A H 0 0 N N N -0.302 29.827 6.856  10.798  -2.774 -0.730 H41A G6G 56 
G6G H42  H42  H 0 1 N N N -2.541 30.256 7.986  11.343  -1.910 1.519  H42  G6G 57 
G6G H42A H42A H 0 0 N N N -2.630 30.550 6.240  12.829  -2.133 0.563  H42A G6G 58 
G6G H46  H46  H 0 1 N N N -5.274 29.447 7.779  14.035  -0.498 1.863  H46  G6G 59 
G6G H46A H46A H 0 0 N N N -4.793 30.273 6.257  13.338  1.120  2.114  H46A G6G 60 
G6G H46B H46B H 0 0 N N N -5.497 28.621 6.200  12.602  -0.297 2.900  H46B G6G 61 
G6G H44  H44  H 0 1 N N N -3.583 28.132 8.925  10.442  0.347  1.816  H44  G6G 62 
G6G H44A H44A H 0 0 N N N -4.175 26.906 7.760  11.287  1.725  1.071  H44A G6G 63 
G6G H45  H45  H 0 1 N N N -1.888 26.386 8.777  9.256   1.083  -0.222 H45  G6G 64 
G6G H45A H45A H 0 0 N N N -1.909 26.456 6.975  10.742  0.860  -1.179 H45A G6G 65 
G6G H39  H39  H 0 1 N N N 0.378  26.791 8.903  9.435   -0.654 -2.540 H39  G6G 66 
G6G H39A H39A H 0 0 N N N 0.667  27.045 7.118  8.837   -2.176 -1.839 H39A G6G 67 
G6G H37  H37  H 0 1 N N N 2.741  27.868 6.804  8.226   1.422  -2.219 H37  G6G 68 
G6G H38  H38  H 0 1 N N N 4.484  29.557 7.225  6.047   2.484  -1.802 H38  G6G 69 
G6G H35  H35  H 0 1 N N N 0.424  29.476 10.018 6.789   -2.231 -0.548 H35  G6G 70 
G6G H34  H34  H 0 1 N N N 2.191  31.161 10.454 4.603   -1.189 -0.121 H34  G6G 71 
G6G HN30 HN30 H 0 0 N N N 3.764  32.030 10.810 3.000   -0.305 0.078  HN30 G6G 72 
G6G H24  H24  H 0 1 N N N 6.709  33.200 8.927  0.494   -0.499 -0.044 H24  G6G 73 
G6G H26  H26  H 0 1 N N N 4.491  33.137 12.593 2.589   3.171  0.608  H26  G6G 74 
G6G H27  H27  H 0 1 N N N 6.095  34.731 13.566 0.473   4.274  1.206  H27  G6G 75 
G6G H29  H29  H 0 1 N N N 8.501  35.556 13.507 -2.455  3.619  0.386  H29  G6G 76 
G6G H29A H29A H 0 0 N N N 9.201  35.969 11.905 -2.679  2.468  1.725  H29A G6G 77 
G6G H29B H29B H 0 0 N N N 7.800  36.898 12.540 -1.801  3.992  1.998  H29B G6G 78 
G6G HN22 HN22 H 0 0 N N N 9.314  34.357 9.607  -2.748  0.916  0.503  HN22 G6G 79 
G6G H19  H19  H 0 1 N N N 6.474  38.745 8.844  0.305   -3.355 1.011  H19  G6G 80 
G6G H18  H18  H 0 1 N N N 8.404  39.680 7.595  -1.714  -4.739 0.802  H18  G6G 81 
G6G H17  H17  H 0 1 N N N 10.465 38.294 7.296  -3.918  -3.647 0.462  H17  G6G 82 
G6G HN9  HN9  H 0 1 N N N 14.938 35.877 6.798  -7.829  -2.682 0.304  HN9  G6G 83 
# 
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 
G6G C1  C2   DOUB Y N 1  
G6G C1  C6   SING Y N 2  
G6G C2  C3   SING N N 3  
G6G C3  C4   DOUB Y N 4  
G6G C3  O7   SING N N 5  
G6G C4  C5   SING Y N 6  
G6G C5  C6   DOUB N N 7  
G6G C6  N9   SING Y N 8  
G6G C8  O7   SING N N 9  
G6G C10 N11  DOUB Y N 10 
G6G C10 N15  SING N N 11 
G6G C10 N9   SING N N 12 
G6G C12 C16  SING N N 13 
G6G C12 N11  SING N N 14 
G6G C12 N13  DOUB N N 15 
G6G C14 N13  SING N N 16 
G6G C14 N15  DOUB Y N 17 
G6G C41 C42  SING Y N 18 
G6G C41 N40  SING N N 19 
G6G C42 N43  SING N N 20 
G6G N43 C46  SING Y N 21 
G6G N43 C44  SING Y N 22 
G6G C44 C45  SING Y N 23 
G6G C45 N40  SING Y N 24 
G6G N40 C39  SING N N 25 
G6G C39 C36  SING N N 26 
G6G C36 C37  DOUB N N 27 
G6G C36 C35  SING N N 28 
G6G C37 C38  SING N N 29 
G6G C38 C32  DOUB N N 30 
G6G C35 C34  DOUB N N 31 
G6G C34 C32  SING N N 32 
G6G C32 C31  SING N N 33 
G6G C31 O33  DOUB N N 34 
G6G C31 N30  SING N N 35 
G6G N30 C25  SING N N 36 
G6G C25 C24  DOUB N N 37 
G6G C25 C26  SING N N 38 
G6G C24 C23  SING N N 39 
G6G C26 C27  DOUB N N 40 
G6G C27 C28  SING N N 41 
G6G C28 C29  SING N N 42 
G6G C28 C23  DOUB N N 43 
G6G C23 N22  SING N N 44 
G6G N22 C21  SING N N 45 
G6G C21 N20  DOUB N N 46 
G6G C21 C16  SING N N 47 
G6G N20 C19  SING Y N 48 
G6G C19 C18  DOUB Y N 49 
G6G C18 C17  SING Y N 50 
G6G C17 C16  DOUB N N 51 
G6G C1  H1   SING Y N 52 
G6G C2  H2   SING N N 53 
G6G C4  H4   SING Y N 54 
G6G C5  H5   SING N N 55 
G6G C8  H8   SING Y N 56 
G6G C8  H8A  SING N N 57 
G6G C8  H8B  SING N N 58 
G6G C14 H14  SING N N 59 
G6G C41 H41  SING N N 60 
G6G C41 H41A SING N N 61 
G6G C42 H42  SING N N 62 
G6G C42 H42A SING Y N 63 
G6G C46 H46  SING Y N 64 
G6G C46 H46A SING Y N 65 
G6G C46 H46B SING N N 66 
G6G C44 H44  SING Y N 67 
G6G C44 H44A SING N N 68 
G6G C45 H45  SING Y N 69 
G6G C45 H45A SING N N 70 
G6G C39 H39  SING N N 71 
G6G C39 H39A SING Y N 72 
G6G C37 H37  SING N N 73 
G6G C38 H38  SING N N 74 
G6G C35 H35  SING N N 75 
G6G C34 H34  SING N N 76 
G6G N30 HN30 SING N N 77 
G6G C24 H24  SING N N 78 
G6G C26 H26  SING Y N 79 
G6G C27 H27  SING Y N 80 
G6G C29 H29  SING Y N 81 
G6G C29 H29A SING Y N 82 
G6G C29 H29B SING N N 83 
G6G N22 HN22 SING Y N 84 
G6G C19 H19  SING N N 85 
G6G C18 H18  SING Y N 86 
G6G C17 H17  SING N N 87 
G6G N9  HN9  SING N N 88 
# 
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 
G6G SMILES           ACDLabs              10.04 O=C(Nc4ccc(c(Nc3ncccc3c1ncnc(n1)Nc2ccc(OC)cc2)c4)C)c5ccc(cc5)CN6CCN(CC6)C 
G6G InChI            InChI                1.02b 
InChI=1/C35H37N9O2/c1-24-6-11-28(39-34(45)26-9-7-25(8-10-26)22-44-19-17-43(2)18-20-44)21-31(24)41-32-30(5-4-16-36-32)33-37-23-38-35(42-33)40-27-12-14-29(46-3)15-13-27/h4-16,21,23H,17-20,22H2,1-3H3,(H,36,41)(H,39,45)(H,37,38,40,42)/f/h39-41H 
G6G InChIKey         InChI                1.02b GYWHBDTXHKFFLF-ZTVOATTRCP 
G6G SMILES_CANONICAL CACTVS               3.341 COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1 
G6G SMILES           CACTVS               3.341 COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1 
G6G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5ccc(cc5)CN6CCN(CC6)C 
G6G SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5ccc(cc5)CN6CCN(CC6)C 
# 
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 
G6G "SYSTEMATIC NAME" ACDLabs              10.04 N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide  
G6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-[[3-[4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide 
# 
