data_C19
# 
_chem_comp.id                                    C19 
_chem_comp.name                                  3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-01 
_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                        397.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C19 
_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        3CP9 
_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 
C19 N1   N1   N 0 1 Y N N 12.355 27.579 32.755 5.765  2.230  -1.076 N1   C19 1  
C19 C2   C2   C 0 1 Y N N 13.226 28.591 33.059 4.607  1.674  -1.368 C2   C19 2  
C19 C3   C3   C 0 1 Y N N 13.629 29.503 32.033 4.081  0.713  -0.484 C3   C19 3  
C19 C4   C4   C 0 1 Y N N 13.129 29.330 30.684 4.825  0.388  0.680  C4   C19 4  
C19 N5   N5   N 0 1 Y N N 12.248 28.284 30.447 5.993  1.008  0.890  N5   C19 5  
C19 C6   C6   C 0 1 Y N N 11.915 27.466 31.470 6.436  1.901  0.026  C6   C19 6  
C19 C8   C8   C 0 1 Y N N 14.537 30.556 32.328 2.857  0.077  -0.725 C8   C19 7  
C19 C9   C9   C 0 1 Y N N 14.936 31.459 31.295 2.390  -0.861 0.181  C9   C19 8  
C19 C10  C10  C 0 1 Y N N 14.431 31.294 29.971 3.135  -1.175 1.330  C10  C19 9  
C19 C11  C11  C 0 1 Y N N 13.530 30.242 29.674 4.324  -0.567 1.579  C11  C19 10 
C19 N15  N15  N 0 1 N N N 11.073 26.478 31.193 7.647  2.521  0.275  N15  C19 11 
C19 C16  C16  C 0 1 N N N 15.881 32.553 31.607 1.096  -1.539 -0.064 C16  C19 12 
C19 C17  C17  C 0 1 N N N 15.339 33.932 31.933 -0.113 -0.801 -0.068 C17  C19 13 
C19 N18  N18  N 0 1 N N N 16.255 34.947 32.246 -1.282 -1.431 -0.293 N18  C19 14 
C19 C19  C19  C 0 1 N N N 17.736 34.668 32.246 -1.322 -2.771 -0.516 C19  C19 15 
C19 C20  C20  C 0 1 N N N 18.197 33.423 31.942 -0.190 -3.514 -0.521 C20  C19 16 
C19 C21  C21  C 0 1 N N N 17.250 32.321 31.619 1.050  -2.905 -0.299 C21  C19 17 
C19 C22  C22  C 0 1 N N N 17.950 30.999 31.358 2.316  -3.722 -0.308 C22  C19 18 
C19 O26  O26  O 0 1 N N N 14.115 34.102 31.916 -0.095 0.402  0.131  O26  C19 19 
C19 C27  C27  C 0 1 Y N N 15.796 36.217 32.580 -2.473 -0.695 -0.295 C27  C19 20 
C19 C28  C28  C 0 1 Y N N 16.175 37.390 31.843 -2.942 -0.138 -1.477 C28  C19 21 
C19 C29  C29  C 0 1 Y N N 15.685 38.682 32.229 -4.117 0.588  -1.475 C29  C19 22 
C19 C30  C30  C 0 1 Y N N 14.811 38.773 33.357 -4.826 0.761  -0.301 C30  C19 23 
C19 C31  C31  C 0 1 Y N N 14.451 37.618 34.063 -4.368 0.211  0.887  C31  C19 24 
C19 C32  C32  C 0 1 Y N N 14.921 36.349 33.709 -3.184 -0.527 0.882  C32  C19 25 
C19 C36  C36  C 0 1 N N N 14.153 39.999 33.967 -6.117 1.498  -0.023 C36  C19 26 
C19 C37  C37  C 0 1 N N N 13.517 39.394 35.244 -6.355 1.305  1.484  C37  C19 27 
C19 N38  N38  N 0 1 N N N 13.628 37.940 35.073 -5.224 0.500  1.952  N38  C19 28 
C19 C41  C41  C 0 1 N N N 13.066 40.532 33.025 -7.264 0.886  -0.830 C41  C19 29 
C19 C45  C45  C 0 1 N N N 15.178 41.081 34.319 -5.967 2.984  -0.354 C45  C19 30 
C19 H2   H2   H 0 1 N N N 13.605 28.700 34.064 4.073  1.951  -2.265 H2   C19 31 
C19 H8   H8   H 0 1 N N N 14.924 30.673 33.329 2.282  0.317  -1.607 H8   C19 32 
C19 H10  H10  H 0 1 N N N 14.737 31.975 29.191 2.756  -1.909 2.025  H10  C19 33 
C19 H11  H11  H 0 1 N N N 13.145 30.133 28.671 4.885  -0.820 2.467  H11  C19 34 
C19 HN15 HN15 H 0 0 N N N 10.861 26.484 30.216 8.153  2.296  1.072  HN15 C19 35 
C19 HN1A HN1A H 0 0 N N N 11.493 25.604 31.438 7.991  3.181  -0.347 HN1A C19 36 
C19 H19  H19  H 0 1 N N N 18.433 35.457 32.488 -2.273 -3.251 -0.693 H19  C19 37 
C19 H20  H20  H 0 1 N N N 19.260 33.233 31.935 -0.243 -4.577 -0.701 H20  C19 38 
C19 H22  H22  H 0 1 N N N 18.119 30.880 30.278 2.519  -4.089 0.698  H22  C19 39 
C19 H22A H22A H 0 0 N N N 18.916 30.986 31.884 2.197  -4.567 -0.986 H22A C19 40 
C19 H22B H22B H 0 0 N N N 17.322 30.173 31.723 3.147  -3.101 -0.644 H22B C19 41 
C19 H28  H28  H 0 1 N N N 16.834 37.299 30.992 -2.390 -0.271 -2.396 H28  C19 42 
C19 H29  H29  H 0 1 N N N 15.970 39.567 31.679 -4.484 1.021  -2.394 H29  C19 43 
C19 H32  H32  H 0 1 N N N 14.629 35.479 34.279 -2.819 -0.965 1.799  H32  C19 44 
C19 H37  H37  H 0 1 N N N 14.052 39.726 36.146 -6.368 2.270  1.990  H37  C19 45 
C19 H37A H37A H 0 0 N N N 12.473 39.714 35.374 -7.293 0.777  1.654  H37A C19 46 
C19 HN38 HN38 H 0 0 N N N 12.720 37.570 34.877 -5.089 0.211  2.868  HN38 C19 47 
C19 H41  H41  H 0 1 N N N 12.127 40.660 33.583 -7.386 -0.161 -0.552 H41  C19 48 
C19 H41A H41A H 0 0 N N N 13.382 41.502 32.612 -8.186 1.427  -0.618 H41A C19 49 
C19 H41B H41B H 0 0 N N N 12.910 39.817 32.204 -7.038 0.955  -1.894 H41B C19 50 
C19 H45  H45  H 0 1 N N N 15.424 41.020 35.389 -5.713 3.097  -1.408 H45  C19 51 
C19 H45A H45A H 0 0 N N N 16.091 40.929 33.724 -6.905 3.499  -0.149 H45A C19 52 
C19 H45B H45B H 0 0 N N N 14.756 42.072 34.096 -5.174 3.414  0.258  H45B C19 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 
C19 C6  N1   DOUB Y N 1  
C19 N1  C2   SING N N 2  
C19 C3  C2   DOUB Y N 3  
C19 C2  H2   SING Y N 4  
C19 C4  C3   SING Y N 5  
C19 C3  C8   SING Y N 6  
C19 C11 C4   SING Y N 7  
C19 N5  C4   DOUB Y N 8  
C19 N5  C6   SING N N 9  
C19 N15 C6   SING Y N 10 
C19 C9  C8   DOUB N N 11 
C19 C8  H8   SING Y N 12 
C19 C10 C9   SING N N 13 
C19 C9  C16  SING Y N 14 
C19 C11 C10  DOUB Y N 15 
C19 C10 H10  SING N N 16 
C19 C11 H11  SING N N 17 
C19 N15 HN15 SING N N 18 
C19 N15 HN1A SING N N 19 
C19 C16 C21  DOUB N N 20 
C19 C16 C17  SING N N 21 
C19 O26 C17  DOUB N N 22 
C19 C17 N18  SING N N 23 
C19 C19 N18  SING N N 24 
C19 N18 C27  SING N N 25 
C19 C20 C19  DOUB N N 26 
C19 C19 H19  SING N N 27 
C19 C21 C20  SING N N 28 
C19 C20 H20  SING N N 29 
C19 C22 C21  SING N N 30 
C19 C22 H22  SING N N 31 
C19 C22 H22A SING N N 32 
C19 C22 H22B SING N N 33 
C19 C28 C27  DOUB Y N 34 
C19 C27 C32  SING Y N 35 
C19 C28 C29  SING Y N 36 
C19 C28 H28  SING N N 37 
C19 C29 C30  DOUB Y N 38 
C19 C29 H29  SING N N 39 
C19 C30 C36  SING N N 40 
C19 C30 C31  SING Y N 41 
C19 C32 C31  DOUB N N 42 
C19 C31 N38  SING Y N 43 
C19 C32 H32  SING N N 44 
C19 C41 C36  SING N N 45 
C19 C36 C45  SING N N 46 
C19 C36 C37  SING N N 47 
C19 N38 C37  SING N N 48 
C19 C37 H37  SING N N 49 
C19 C37 H37A SING N N 50 
C19 N38 HN38 SING N N 51 
C19 C41 H41  SING N N 52 
C19 C41 H41A SING N N 53 
C19 C41 H41B SING N N 54 
C19 C45 H45  SING N N 55 
C19 C45 H45A SING N N 56 
C19 C45 H45B 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 
C19 SMILES           ACDLabs              10.04 O=C5C(c2cc1cnc(nc1cc2)N)=C(C=CN5c3ccc4c(c3)NCC4(C)C)C                                                                                                         
C19 InChI            InChI                1.02b InChI=1/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)/f/h25H2 
C19 InChIKey         InChI                1.02b LHLGUOHREUTYTO-ZFJUVRDGCO                                                                                                                                     
C19 SMILES_CANONICAL CACTVS               3.341 CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4                                                                                                       
C19 SMILES           CACTVS               3.341 CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4                                                                                                       
C19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4ccc5c(c4)cnc(n5)N                                                                                                     
C19 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4ccc5c(c4)cnc(n5)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 
C19 "SYSTEMATIC NAME" ACDLabs              10.04 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methylpyridin-2(1H)-one 
C19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methyl-pyridin-2-one        
# 
