data_307
# 
_chem_comp.id                                    307 
_chem_comp.name                                  6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-15 
_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                        547.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     307 
_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        2AZ5 
_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 
307 F9   F9   F 0 1 N N N -13.450 68.611 17.415 -6.920 3.994  0.625  F9   307 1  
307 C7   C7   C 0 1 N N N -12.854 69.799 17.453 -7.944 3.045  0.539  C7   307 2  
307 F10  F10  F 0 1 N N N -13.814 70.599 17.878 -9.046 3.606  -0.114 F10  307 3  
307 F8   F8   F 0 1 N N N -12.489 70.266 16.290 -8.318 2.644  1.826  F8   307 4  
307 C6   C6   C 0 1 Y N N -11.801 69.786 18.529 -7.456 1.849  -0.237 C6   307 5  
307 C11  C11  C 0 1 Y N N -11.179 68.614 18.986 -6.373 1.124  0.221  C11  307 6  
307 C5   C5   C 0 1 Y N N -11.508 70.995 19.136 -8.096 1.474  -1.404 C5   307 7  
307 C4   C4   C 0 1 Y N N -10.588 71.010 20.172 -7.651 0.377  -2.119 C4   307 8  
307 C3   C3   C 0 1 Y N N -9.977  69.829 20.585 -6.565 -0.348 -1.670 C3   307 9  
307 C1   C1   C 0 1 Y N N -10.226 68.574 20.037 -5.920 0.026  -0.498 C1   307 10 
307 N2   N2   N 0 1 Y N N -9.570  67.486 20.528 -4.818 -0.707 -0.040 N2   307 11 
307 C12  C12  C 0 1 Y N N -8.691  67.574 21.558 -3.614 -0.170 0.332  C12  307 12 
307 C16  C16  C 0 1 Y N N -9.678  66.223 20.084 -4.782 -2.078 0.104  C16  307 13 
307 C20  C20  C 0 1 Y N N -10.390 65.500 19.063 -5.708 -3.089 -0.126 C20  307 14 
307 C19  C19  C 0 1 Y N N -10.206 64.113 18.922 -5.365 -4.401 0.120  C19  307 15 
307 C18  C18  C 0 1 Y N N -9.340  63.389 19.755 -4.102 -4.725 0.596  C18  307 16 
307 C15  C15  C 0 1 Y N N -8.822  65.487 20.893 -3.501 -2.412 0.580  C15  307 17 
307 C17  C17  C 0 1 Y N N -8.624  64.064 20.747 -3.176 -3.746 0.828  C17  307 18 
307 C13  C13  C 0 1 Y N N -8.158  66.296 21.811 -2.777 -1.145 0.719  C13  307 19 
307 C14  C14  C 0 1 N N N -7.196  65.891 22.925 -1.360 -0.971 1.200  C14  307 20 
307 N21  N21  N 0 1 N N N -5.785  65.621 22.741 -0.430 -1.275 0.104  N21  307 21 
307 C22  C22  C 0 1 N N N -5.362  64.601 21.808 -0.393 -2.738 -0.024 C22  307 22 
307 C23  C23  C 0 1 N N N -4.748  66.284 23.538 0.904  -0.858 0.555  C23  307 23 
307 C24  C24  C 0 1 N N N -5.348  67.399 24.394 1.880  -0.913 -0.622 C24  307 24 
307 N25  N25  N 0 1 N N N -5.555  68.587 23.557 3.215  -0.495 -0.172 N25  307 25 
307 C28  C28  C 0 1 N N N -6.826  69.289 23.732 3.178  0.968  -0.043 C28  307 26 
307 C26  C26  C 0 1 N N N -4.548  69.033 22.592 4.145  -0.799 -1.268 C26  307 27 
307 C27  C27  C 0 1 Y N N -5.240  69.501 21.324 5.562  -0.625 -0.787 C27  307 28 
307 C29  C29  C 0 1 Y N N -5.429  70.825 21.134 6.258  -1.684 -0.334 C29  307 29 
307 O30  O30  O 0 1 Y N N -5.890  71.337 19.844 7.517  -1.591 0.105  O30  307 30 
307 C31  C31  C 0 1 Y N N -6.473  70.485 18.947 8.190  -0.422 0.126  C31  307 31 
307 C32  C32  C 0 1 Y N N -6.376  69.116 19.165 7.562  0.750  -0.324 C32  307 32 
307 C35  C35  C 0 1 Y N N -6.964  68.228 18.266 8.248  1.964  -0.308 C35  307 33 
307 C33  C33  C 0 1 Y N N -5.673  68.620 20.400 6.174  0.656  -0.815 C33  307 34 
307 O34  O34  O 0 1 N N N -5.499  67.416 20.542 5.576  1.637  -1.223 O34  307 35 
307 C40  C40  C 0 1 Y N N -7.127  70.989 17.817 9.500  -0.358 0.588  C40  307 36 
307 C38  C38  C 0 1 Y N N -7.704  70.107 16.911 10.166 0.848  0.600  C38  307 37 
307 C39  C39  C 0 1 N N N -8.388  70.695 15.696 11.586 0.910  1.101  C39  307 38 
307 C36  C36  C 0 1 Y N N -7.622  68.723 17.140 9.545  2.006  0.154  C36  307 39 
307 C37  C37  C 0 1 N N N -8.237  67.729 16.188 10.292 3.314  0.174  C37  307 40 
307 H11  H11  H 0 1 N N N -11.455 67.669 18.490 -5.873 1.416  1.132  H11  307 41 
307 H5   H5   H 0 1 N N N -11.997 71.926 18.802 -8.946 2.040  -1.758 H5   307 42 
307 H4   H4   H 0 1 N N N -10.342 71.964 20.669 -8.154 0.087  -3.030 H4   307 43 
307 H3   H3   H 0 1 N N N -9.243  69.892 21.406 -6.218 -1.204 -2.229 H3   307 44 
307 H12  H12  H 0 1 N N N -8.454  68.510 22.091 -3.373 0.883  0.316  H12  307 45 
307 H20  H20  H 0 1 N N N -11.086 66.016 18.380 -6.694 -2.847 -0.495 H20  307 46 
307 H19  H19  H 0 1 N N N -10.759 63.576 18.133 -6.086 -5.185 -0.059 H19  307 47 
307 H18  H18  H 0 1 N N N -9.223  62.299 19.631 -3.849 -5.757 0.784  H18  307 48 
307 H17  H17  H 0 1 N N N -7.930  63.496 21.389 -2.195 -4.006 1.198  H17  307 49 
307 H141 1H14 H 0 0 N N N -7.634  64.992 23.418 -1.173 -1.649 2.034  H141 307 50 
307 H142 2H14 H 0 0 N N N -7.274  66.671 23.718 -1.211 0.057  1.528  H142 307 51 
307 H221 1H22 H 0 0 N N N -5.812  64.825 20.813 -1.366 -3.098 -0.358 H221 307 52 
307 H222 2H22 H 0 0 N N N -4.276  64.393 21.666 0.367  -3.020 -0.752 H222 307 53 
307 H223 3H22 H 0 0 N N N -5.873  63.646 22.073 -0.153 -3.182 0.942  H223 307 54 
307 H231 1H23 H 0 0 N N N -3.914  66.658 22.900 1.248  -1.527 1.343  H231 307 55 
307 H232 2H23 H 0 0 N N N -4.174  65.555 24.155 0.856  0.161  0.939  H232 307 56 
307 H241 1H24 H 0 0 N N N -4.732  67.619 25.297 1.537  -0.243 -1.411 H241 307 57 
307 H242 2H24 H 0 0 N N N -6.281  67.079 24.915 1.929  -1.932 -1.007 H242 307 58 
307 H281 1H28 H 0 0 N N N -6.964  69.556 24.806 4.151  1.328  0.290  H281 307 59 
307 H282 2H28 H 0 0 N N N -6.983  70.191 23.096 2.938  1.412  -1.009 H282 307 60 
307 H283 3H28 H 0 0 N N N -7.672  68.577 23.591 2.417  1.249  0.685  H283 307 61 
307 H261 1H26 H 0 0 N N N -3.780  68.250 22.390 3.996  -1.828 -1.596 H261 307 62 
307 H262 2H26 H 0 0 N N N -3.872  69.812 23.016 3.958  -0.122 -2.101 H262 307 63 
307 H29  H29  H 0 1 N N N -5.214  71.468 22.004 5.778  -2.651 -0.323 H29  307 64 
307 H35  H35  H 0 1 N N N -6.909  67.141 18.444 7.765  2.866  -0.655 H35  307 65 
307 H40  H40  H 0 1 N N N -7.187  72.076 17.641 9.994  -1.253 0.937  H40  307 66 
307 H391 1H39 H 0 0 N N N -7.673  71.360 15.157 12.273 0.744  0.271  H391 307 67 
307 H392 2H39 H 0 0 N N N -8.851  69.987 14.969 11.775 1.891  1.538  H392 307 68 
307 H393 3H39 H 0 0 N N N -9.154  71.435 16.027 11.738 0.140  1.858  H393 307 69 
307 H371 1H37 H 0 0 N N N -8.929  67.062 16.753 10.817 3.448  -0.772 H371 307 70 
307 H372 2H37 H 0 0 N N N -8.763  68.125 15.288 9.588  4.133  0.318  H372 307 71 
307 H373 3H37 H 0 0 N N N -7.457  67.001 15.865 11.014 3.308  0.991  H373 307 72 
# 
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 
307 F9  C7   SING N N 1  
307 C7  F10  SING N N 2  
307 C7  F8   SING N N 3  
307 C7  C6   SING N N 4  
307 C6  C11  DOUB Y N 5  
307 C6  C5   SING Y N 6  
307 C11 C1   SING Y N 7  
307 C11 H11  SING N N 8  
307 C5  C4   DOUB Y N 9  
307 C5  H5   SING N N 10 
307 C4  C3   SING Y N 11 
307 C4  H4   SING N N 12 
307 C3  C1   DOUB Y N 13 
307 C3  H3   SING N N 14 
307 C1  N2   SING N N 15 
307 N2  C12  SING Y N 16 
307 N2  C16  SING Y N 17 
307 C12 C13  DOUB Y N 18 
307 C12 H12  SING N N 19 
307 C16 C20  DOUB Y N 20 
307 C16 C15  SING Y N 21 
307 C20 C19  SING Y N 22 
307 C20 H20  SING N N 23 
307 C19 C18  DOUB Y N 24 
307 C19 H19  SING N N 25 
307 C18 C17  SING Y N 26 
307 C18 H18  SING N N 27 
307 C15 C17  DOUB Y N 28 
307 C15 C13  SING Y N 29 
307 C17 H17  SING N N 30 
307 C13 C14  SING N N 31 
307 C14 N21  SING N N 32 
307 C14 H141 SING N N 33 
307 C14 H142 SING N N 34 
307 N21 C22  SING N N 35 
307 N21 C23  SING N N 36 
307 C22 H221 SING N N 37 
307 C22 H222 SING N N 38 
307 C22 H223 SING N N 39 
307 C23 C24  SING N N 40 
307 C23 H231 SING N N 41 
307 C23 H232 SING N N 42 
307 C24 N25  SING N N 43 
307 C24 H241 SING N N 44 
307 C24 H242 SING N N 45 
307 N25 C28  SING N N 46 
307 N25 C26  SING N N 47 
307 C28 H281 SING N N 48 
307 C28 H282 SING N N 49 
307 C28 H283 SING N N 50 
307 C26 C27  SING N N 51 
307 C26 H261 SING N N 52 
307 C26 H262 SING N N 53 
307 C27 C29  DOUB Y N 54 
307 C27 C33  SING Y N 55 
307 C29 O30  SING Y N 56 
307 C29 H29  SING N N 57 
307 O30 C31  SING Y N 58 
307 C31 C32  DOUB Y N 59 
307 C31 C40  SING Y N 60 
307 C32 C35  SING Y N 61 
307 C32 C33  SING Y N 62 
307 C35 C36  DOUB Y N 63 
307 C35 H35  SING N N 64 
307 C33 O34  DOUB N N 65 
307 C40 C38  DOUB Y N 66 
307 C40 H40  SING N N 67 
307 C38 C39  SING N N 68 
307 C38 C36  SING Y N 69 
307 C39 H391 SING N N 70 
307 C39 H392 SING N N 71 
307 C39 H393 SING N N 72 
307 C36 C37  SING N N 73 
307 C37 H371 SING N N 74 
307 C37 H372 SING N N 75 
307 C37 H373 SING N N 76 
# 
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 
307 SMILES           ACDLabs              10.04 FC(F)(F)c1cc(ccc1)n3c2ccccc2c(c3)CN(C)CCN(C)CC=4C(=O)c5c(OC=4)cc(c(c5)C)C                                                                                                                  
307 InChI            InChI                1.02b InChI=1/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3 
307 InChIKey         InChI                1.02b JZNXLPPJRFFECJ-UHFFFAOYAB                                                                                                                                                                  
307 SMILES_CANONICAL CACTVS               3.341 CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=O                                                                                                                       
307 SMILES           CACTVS               3.341 CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=O                                                                                                                       
307 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)OC=C(C2=O)CN(C)CCN(C)Cc3cn(c4c3cccc4)c5cccc(c5)C(F)(F)F                                                                                                                       
307 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)OC=C(C2=O)CN(C)CCN(C)Cc3cn(c4c3cccc4)c5cccc(c5)C(F)(F)F                                                                                                                       
# 
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 
307 "SYSTEMATIC NAME" ACDLabs              10.04 6,7-dimethyl-3-[(methyl{2-[methyl({1-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl}methyl)amino]ethyl}amino)methyl]-4H-chromen-4-one 
307 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one       
# 
