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 2020-05-26 _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 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" 090 InChI InChI 1.03 "InChI=1S/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" 090 InChIKey InChI 1.03 GLZPAFCYKOIQQZ-UHFFFAOYSA-O # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 090 "Create component" 2006-10-19 RCSB 090 "Modify descriptor" 2011-06-04 RCSB 090 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 090 "N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE" ? ? 2 090 PIK-90 ? ? #