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 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 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 Y 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 Y N 7 G6G C6 N9 SING N N 8 G6G C8 O7 SING N N 9 G6G C10 N11 DOUB Y N 10 G6G C10 N15 SING Y N 11 G6G C10 N9 SING N N 12 G6G C12 C16 SING Y N 13 G6G C12 N11 SING Y N 14 G6G C12 N13 DOUB Y N 15 G6G C14 N13 SING Y N 16 G6G C14 N15 DOUB Y N 17 G6G C41 C42 SING N N 18 G6G C41 N40 SING N N 19 G6G C42 N43 SING N N 20 G6G N43 C46 SING N N 21 G6G N43 C44 SING N N 22 G6G C44 C45 SING N N 23 G6G C45 N40 SING N N 24 G6G N40 C39 SING N N 25 G6G C39 C36 SING N N 26 G6G C36 C37 DOUB Y N 27 G6G C36 C35 SING Y N 28 G6G C37 C38 SING Y N 29 G6G C38 C32 DOUB Y N 30 G6G C35 C34 DOUB Y N 31 G6G C34 C32 SING Y 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 Y N 37 G6G C25 C26 SING Y N 38 G6G C24 C23 SING Y N 39 G6G C26 C27 DOUB Y N 40 G6G C27 C28 SING Y N 41 G6G C28 C29 SING N N 42 G6G C28 C23 DOUB Y N 43 G6G C23 N22 SING N N 44 G6G N22 C21 SING N N 45 G6G C21 N20 DOUB Y N 46 G6G C21 C16 SING Y 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 Y N 51 G6G C1 H1 SING N N 52 G6G C2 H2 SING N N 53 G6G C4 H4 SING N N 54 G6G C5 H5 SING N N 55 G6G C8 H8 SING N 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 N N 63 G6G C46 H46 SING N N 64 G6G C46 H46A SING N N 65 G6G C46 H46B SING N N 66 G6G C44 H44 SING N N 67 G6G C44 H44A SING N N 68 G6G C45 H45 SING N N 69 G6G C45 H45A SING N N 70 G6G C39 H39 SING N N 71 G6G C39 H39A SING N 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 N N 79 G6G C27 H27 SING N N 80 G6G C29 H29 SING N N 81 G6G C29 H29A SING N N 82 G6G C29 H29B SING N N 83 G6G N22 HN22 SING N N 84 G6G C19 H19 SING N N 85 G6G C18 H18 SING N 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 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" G6G InChI InChI 1.03 "InChI=1S/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)" G6G InChIKey InChI 1.03 GYWHBDTXHKFFLF-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G6G "Create component" 2009-02-09 RCSB G6G "Modify aromatic_flag" 2011-06-04 RCSB G6G "Modify descriptor" 2011-06-04 RCSB #