data_090
# 
_chem_comp.id                                    090 
_chem_comp.name                                  "N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE;PIK-90 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        350.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     090 
_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        ? 
_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 
090 OAU  OAU  O 0 1 N N N 43.937 13.173 32.712 -3.244 -5.748  0.338  OAU  090 1  
090 CAO  CAO  C 0 1 N N N 43.419 12.319 32.005 -4.133 -5.838  1.182  CAO  090 2  
090 CAP  CAP  C 0 1 Y N N 42.044 11.803 32.337 -4.940 -7.065  1.305  CAP  090 3  
090 CAQ  CAQ  C 0 1 Y N N 41.453 10.822 31.543 -6.233 -7.001  1.769  CAQ  090 4  
090 NAR  NAR  N 0 1 Y N N 40.245 10.336 31.880 -7.027 -8.087  1.907  NAR  090 5  
090 CAX  CAX  C 0 1 Y N N 39.597 10.758 32.985 -6.484 -9.275  1.559  CAX  090 6  
090 CAW  CAW  C 0 1 Y N N 40.149 11.706 33.832 -5.192 -9.428  1.083  CAW  090 7  
090 CAV  CAV  C 0 1 Y N N 41.389 12.225 33.504 -4.406 -8.288  0.955  CAV  090 8  
090 NAN  NAN  N 0 1 N N N 44.103 11.677 31.061 -4.489 -4.799  2.064  NAN  090 9  
090 CAM  CAM  C 0 1 Y N N 45.376 11.988 30.745 -3.940 -3.519  2.163  CAM  090 10 
090 NAL  NAL  N 0 1 Y N N 46.067 12.978 31.393 -2.936 -3.152  1.343  NAL  090 11 
090 CAK  CAK  C 0 1 Y N N 47.374 13.262 31.104 -2.424 -1.912  1.459  CAK  090 12 
090 CAJ  CAJ  C 0 1 Y N N 48.025 14.285 31.791 -1.388 -1.531  0.614  CAJ  090 13 
090 OAT  OAT  O 0 1 N N N 47.332 15.018 32.709 -0.911 -2.421  -0.312 OAT  090 14 
090 CAZ  CAZ  C 0 1 N N N 46.553 16.121 32.210 0.159  -3.263  0.101  CAZ  090 15 
090 CAE  CAE  C 0 1 Y N N 48.057 12.526 30.119 -2.873 -0.944  2.397  CAE  090 16 
090 CAF  CAF  C 0 1 Y N N 47.361 11.498 29.470 -3.931 -1.334  3.258  CAF  090 17 
090 NAG  NAG  N 1 1 Y N N 46.038 11.231 29.770 -4.438 -2.553  3.149  NAG  090 18 
090 CAH  CAH  C 0 1 Y N N 45.495 10.125 28.996 -5.440 -2.694  4.081  CAH  090 19 
090 CAB  CAB  C 0 1 Y N N 46.715 9.769  28.148 -5.536 -1.499  4.780  CAB  090 20 
090 NAA  NAA  N 0 1 Y N N 47.787 10.669 28.523 -4.581 -0.634  4.263  NAA  090 21 
090 CAD  CAD  C 0 1 Y N N 49.398 12.830 29.820 -2.296 0.340   2.470  CAD  090 22 
090 CAC  CAC  C 0 1 Y N N 50.047 13.857 30.507 -1.262 0.676   1.604  CAC  090 23 
090 CAI  CAI  C 0 1 Y N N 49.357 14.606 31.492 -0.809 -0.258  0.678  CAI  090 24 
090 OAS  OAS  O 0 1 N N N 49.988 15.638 32.165 0.206  0.081   -0.167 OAS  090 25 
090 CAY  CAY  C 0 1 N N N 51.332 16.009 31.824 -0.159 0.670   -1.413 CAY  090 26 
090 HAQ  HAQ  H 0 1 N N N 41.972 10.447 30.645 -6.697 -6.062  2.057  HAQ  090 27 
090 HAX  HAX  H 0 1 N N N 38.604 10.339 33.220 -7.137 -10.133 1.676  HAX  090 28 
090 HAW  HAW  H 0 1 N N N 39.616 12.036 34.739 -4.805 -10.405 0.817  HAW  090 29 
090 HAV  HAV  H 0 1 N N N 41.864 12.972 34.162 -3.388 -8.377  0.585  HAV  090 30 
090 HAN  HAN  H 0 1 N N N 43.645 10.918 30.556 -5.250 -5.010  2.719  HAN  090 31 
090 HAZ1 1HAZ H 0 0 N N N 45.986 16.720 32.960 1.097  -2.897  -0.322 HAZ1 090 32 
090 HAZ2 2HAZ H 0 0 N N N 45.855 15.757 31.421 -0.031 -4.286  -0.236 HAZ2 090 33 
090 HAZ3 3HAZ H 0 0 N N N 47.206 16.797 31.611 0.223  -3.247  1.192  HAZ3 090 34 
090 HAH  HAH  H 0 1 N N N 44.489 9.673  29.016 -6.021 -3.595  4.208  HAH  090 35 
090 HAB  HAB  H 0 1 N N N 46.770 8.971  27.388 -6.181 -1.182  5.587  HAB  090 36 
090 HAA  HAA  H 0 1 N N N 48.725 10.667 28.122 -4.401 0.315   4.564  HAA  090 37 
090 HAD  HAD  H 0 1 N N N 49.935 12.258 29.045 -2.643 1.077   3.188  HAD  090 38 
090 HAC  HAC  H 0 1 N N N 51.102 14.087 30.282 -0.814 1.664   1.656  HAC  090 39 
090 HAY1 1HAY H 0 0 N N N 51.840 16.840 32.366 0.239  1.686   -1.467 HAY1 090 40 
090 HAY2 2HAY H 0 0 N N N 51.369 16.228 30.731 -1.248 0.689   -1.502 HAY2 090 41 
090 HAY3 3HAY H 0 0 N N N 51.975 15.101 31.892 0.261  0.073   -2.225 HAY3 090 42 
# 
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 
090 OAU CAO  DOUB N N 1  
090 CAO CAP  SING N N 2  
090 CAO NAN  SING N N 3  
090 CAP CAQ  SING Y N 4  
090 CAP CAV  DOUB Y N 5  
090 CAQ NAR  DOUB Y N 6  
090 CAQ HAQ  SING N N 7  
090 NAR CAX  SING Y N 8  
090 CAX CAW  DOUB Y N 9  
090 CAX HAX  SING N N 10 
090 CAW CAV  SING Y N 11 
090 CAW HAW  SING N N 12 
090 CAV HAV  SING N N 13 
090 NAN CAM  SING N N 14 
090 NAN HAN  SING N N 15 
090 CAM NAL  SING Y N 16 
090 CAM NAG  DOUB Y N 17 
090 NAL CAK  DOUB Y N 18 
090 CAK CAJ  SING Y N 19 
090 CAK CAE  SING Y N 20 
090 CAJ OAT  SING N N 21 
090 CAJ CAI  DOUB Y N 22 
090 OAT CAZ  SING N N 23 
090 CAZ HAZ1 SING N N 24 
090 CAZ HAZ2 SING N N 25 
090 CAZ HAZ3 SING N N 26 
090 CAE CAF  DOUB Y N 27 
090 CAE CAD  SING Y N 28 
090 CAF NAG  SING Y N 29 
090 CAF NAA  SING Y N 30 
090 NAG CAH  SING Y N 31 
090 CAH CAB  DOUB Y N 32 
090 CAH HAH  SING N N 33 
090 CAB NAA  SING Y N 34 
090 CAB HAB  SING N N 35 
090 NAA HAA  SING N N 36 
090 CAD CAC  DOUB Y N 37 
090 CAD HAD  SING N N 38 
090 CAC CAI  SING Y N 39 
090 CAC HAC  SING N N 40 
090 CAI OAS  SING N N 41 
090 OAS CAY  SING N N 42 
090 CAY HAY1 SING N N 43 
090 CAY HAY2 SING N N 44 
090 CAY HAY3 SING N N 45 
# 
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 
090 SMILES           ACDLabs              10.04 O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4                                                                                                                  
090 InChI            InChI                1.02b InChI=1/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1/fC18H16N5O3/h20,22H/q+1 
090 InChIKey         InChI                1.02b GLZPAFCYKOIQQZ-TXNRTLQICA                                                                                                                                     
090 SMILES_CANONICAL CACTVS               3.341 COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC                                                                                                                 
090 SMILES           CACTVS               3.341 COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC                                                                                                                 
090 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4                                                                                                               
090 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4                                                                                                               
# 
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 
090 "SYSTEMATIC NAME" ACDLabs              10.04 7,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium 
090 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(7,8-dimethoxy-1H-imidazo[1,2-c]quinazolin-4-ium-5-yl)pyridine-3-carboxamide  
# 
