data_Q28 # _chem_comp.id Q28 _chem_comp.name "4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-30 _chem_comp.pdbx_modified_date 2016-12-09 _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 477.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q28 _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 5FPG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Q28 CBG CBG C 0 1 Y N N 11.978 1.438 -0.624 -7.129 -1.133 1.210 CBG Q28 1 Q28 CBF CBF C 0 1 Y N N 13.010 2.361 -0.472 -8.491 -1.132 1.493 CBF Q28 2 Q28 CBE CBE C 0 1 Y N N 14.184 2.010 0.182 -9.319 -0.196 0.951 CBE Q28 3 Q28 CBD CBD C 0 1 Y N N 14.336 0.728 0.688 -8.798 0.787 0.093 CBD Q28 4 Q28 CBC CBC C 0 1 Y N N 15.512 0.382 1.340 -9.627 1.768 -0.482 CBC Q28 5 Q28 CBB CBB C 0 1 Y N N 15.669 -0.900 1.849 -9.052 2.693 -1.308 CBB Q28 6 Q28 CBA CBA C 0 1 Y N N 14.642 -1.818 1.698 -7.683 2.647 -1.557 CBA Q28 7 Q28 NAZ NAZ N 0 1 Y N N 13.463 -1.441 1.035 -6.915 1.730 -1.019 NAZ Q28 8 Q28 CAY CAY C 0 1 Y N N 13.312 -0.200 0.543 -7.413 0.798 -0.204 CAY Q28 9 Q28 CAX CAX C 0 1 Y N N 12.129 0.147 -0.112 -6.580 -0.186 0.373 CAX Q28 10 Q28 NAW NAW N 0 1 N N N 11.244 -0.866 -0.169 -5.212 -0.199 0.098 NAW Q28 11 Q28 CAU CAU C 0 1 N N N 10.052 -0.799 -0.825 -4.514 -1.347 0.203 CAU Q28 12 Q28 OAV OAV O 0 1 N N N 9.613 0.168 -1.443 -5.092 -2.391 0.438 OAV Q28 13 Q28 CAR CAR C 0 1 Y N N 9.293 -1.974 -0.782 -3.048 -1.338 0.032 CAR Q28 14 Q28 CAS CAS C 0 1 Y N N 9.443 -2.883 0.259 -2.323 -2.528 0.141 CAS Q28 15 Q28 CAT CAT C 0 1 Y N N 8.689 -4.047 0.290 -0.956 -2.516 -0.019 CAT Q28 16 Q28 CAQ CAQ C 0 1 Y N N 8.372 -2.250 -1.791 -2.383 -0.140 -0.244 CAQ Q28 17 Q28 CAP CAP C 0 1 Y N N 7.616 -3.420 -1.761 -1.015 -0.135 -0.404 CAP Q28 18 Q28 CAO CAO C 0 1 Y N N 7.765 -4.322 -0.709 -0.296 -1.321 -0.289 CAO Q28 19 Q28 NAN NAN N 0 1 N N N 7.096 -5.474 -0.597 1.089 -1.312 -0.451 NAN Q28 20 Q28 CAL CAL C 0 1 N N N 5.825 -5.606 -1.015 1.811 -0.258 -0.022 CAL Q28 21 Q28 OAM OAM O 0 1 N N N 5.139 -4.738 -1.552 1.250 0.719 0.426 OAM Q28 22 Q28 CAK CAK C 0 1 N N N 5.263 -7.007 -0.761 3.316 -0.294 -0.098 CAK Q28 23 Q28 CAJ CAJ C 0 1 N N N 4.622 -7.088 0.628 3.886 1.016 0.449 CAJ Q28 24 Q28 CAI CAI C 0 1 N N N 3.270 -6.786 0.555 5.391 0.980 0.372 CAI Q28 25 Q28 NAH NAH N 0 1 N N N 2.473 -7.567 -0.187 5.957 -0.083 -0.113 NAH Q28 26 Q28 CAG CAG C 0 1 Y N N 1.159 -7.332 -0.291 7.306 -0.186 -0.213 CAG Q28 27 Q28 CAB CAB C 0 1 Y N N 0.369 -8.164 -1.077 7.916 -1.329 -0.736 CAB Q28 28 Q28 CAA CAA C 0 1 N N N 0.926 -9.242 -1.763 7.076 -2.488 -1.206 CAA Q28 29 Q28 CAC CAC C 0 1 Y N N -0.996 -7.920 -1.186 9.289 -1.391 -0.819 CAC Q28 30 Q28 CAD CAD C 0 1 Y N N -1.572 -6.849 -0.511 10.077 -0.331 -0.390 CAD Q28 31 Q28 CAE CAE C 0 1 Y N N -0.783 -6.019 0.275 9.498 0.807 0.129 CAE Q28 32 Q28 CAF CAF C 0 1 Y N N 0.581 -6.262 0.384 8.110 0.890 0.222 CAF Q28 33 Q28 CBI CBI C 0 1 N N N 1.370 -5.434 1.169 7.437 2.078 0.766 CBI Q28 34 Q28 OBJ OBJ O 0 1 N N N 0.882 -4.481 1.776 8.071 3.040 1.159 OBJ Q28 35 Q28 NBH NBH N 0 1 N N N 2.739 -5.700 1.259 6.084 2.063 0.809 NBH Q28 36 Q28 HBG HBG H 0 1 N N N 11.068 1.718 -1.134 -6.492 -1.884 1.655 HBG Q28 37 Q28 HBF HBF H 0 1 N N N 12.896 3.360 -0.867 -8.899 -1.884 2.152 HBF Q28 38 Q28 HBE HBE H 0 1 N N N 14.977 2.734 0.296 -10.374 -0.209 1.181 HBE Q28 39 Q28 HBC HBC H 0 1 N N N 16.303 1.109 1.451 -10.687 1.789 -0.278 HBC Q28 40 Q28 HBB HBB H 0 1 N N N 16.581 -1.179 2.357 -9.660 3.460 -1.766 HBB Q28 41 Q28 HBA HBA H 0 1 N N N 14.748 -2.819 2.089 -7.242 3.384 -2.212 HBA Q28 42 Q28 HAW HAW H 0 1 N N N 11.476 -1.719 0.298 -4.763 0.618 -0.169 HAW Q28 43 Q28 HAS HAS H 0 1 N N N 10.151 -2.682 1.049 -2.834 -3.455 0.351 HAS Q28 44 Q28 HAQ HAQ H 0 1 N N N 8.243 -1.550 -2.604 -2.941 0.780 -0.333 HAQ Q28 45 Q28 HAT HAT H 0 1 N N N 8.822 -4.748 1.101 -0.394 -3.434 0.065 HAT Q28 46 Q28 HAP HAP H 0 1 N N N 6.913 -3.628 -2.554 -0.501 0.790 -0.617 HAP Q28 47 Q28 HAN HAN H 0 1 N N N 7.556 -6.263 -0.189 1.533 -2.065 -0.873 HAN Q28 48 Q28 HAK1 HAK1 H 0 0 N N N 4.504 -7.235 -1.523 3.690 -1.129 0.495 HAK1 Q28 49 Q28 HAK2 HAK2 H 0 0 N N N 6.080 -7.741 -0.825 3.624 -0.419 -1.136 HAK2 Q28 50 Q28 HAJ1 HAJ1 H 0 0 N N N 4.745 -8.106 1.025 3.512 1.851 -0.144 HAJ1 Q28 51 Q28 HAJ2 HAJ2 H 0 0 N N N 5.118 -6.371 1.298 3.578 1.141 1.487 HAJ2 Q28 52 Q28 HBH HBH H 0 1 N N N 3.331 -5.121 1.820 5.606 2.831 1.159 HBH Q28 53 Q28 HAA1 HAA1 H 0 0 N N N 0.899 -10.137 -1.124 6.835 -2.357 -2.261 HAA1 Q28 54 Q28 HAA2 HAA2 H 0 0 N N N 0.350 -9.429 -2.681 7.630 -3.417 -1.072 HAA2 Q28 55 Q28 HAA3 HAA3 H 0 0 N N N 1.969 -9.010 -2.025 6.155 -2.528 -0.625 HAA3 Q28 56 Q28 HAC HAC H 0 1 N N N -1.611 -8.564 -1.797 9.759 -2.275 -1.223 HAC Q28 57 Q28 HAD HAD H 0 1 N N N -2.632 -6.663 -0.598 11.152 -0.398 -0.464 HAD Q28 58 Q28 HAE HAE H 0 1 N N N -1.228 -5.187 0.800 10.116 1.628 0.462 HAE Q28 59 # 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 Q28 CBG CBF SING Y N 1 Q28 CBG CAX DOUB Y N 2 Q28 CBF CBE DOUB Y N 3 Q28 CBE CBD SING Y N 4 Q28 CBD CBC DOUB Y N 5 Q28 CBD CAY SING Y N 6 Q28 CBC CBB SING Y N 7 Q28 CBB CBA DOUB Y N 8 Q28 CBA NAZ SING Y N 9 Q28 NAZ CAY DOUB Y N 10 Q28 CAY CAX SING Y N 11 Q28 CAX NAW SING N N 12 Q28 NAW CAU SING N N 13 Q28 CAU OAV DOUB N N 14 Q28 CAU CAR SING N N 15 Q28 CAR CAS SING Y N 16 Q28 CAR CAQ DOUB Y N 17 Q28 CAS CAT DOUB Y N 18 Q28 CAT CAO SING Y N 19 Q28 CAQ CAP SING Y N 20 Q28 CAP CAO DOUB Y N 21 Q28 CAO NAN SING N N 22 Q28 NAN CAL SING N N 23 Q28 CAL OAM DOUB N N 24 Q28 CAL CAK SING N N 25 Q28 CAK CAJ SING N N 26 Q28 CAJ CAI SING N N 27 Q28 CAI NAH DOUB N N 28 Q28 CAI NBH SING N N 29 Q28 NAH CAG SING N N 30 Q28 CAG CAB SING Y N 31 Q28 CAG CAF DOUB Y N 32 Q28 CAB CAA SING N N 33 Q28 CAB CAC DOUB Y N 34 Q28 CAC CAD SING Y N 35 Q28 CAD CAE DOUB Y N 36 Q28 CAE CAF SING Y N 37 Q28 CAF CBI SING N N 38 Q28 CBI OBJ DOUB N N 39 Q28 CBI NBH SING N N 40 Q28 CBG HBG SING N N 41 Q28 CBF HBF SING N N 42 Q28 CBE HBE SING N N 43 Q28 CBC HBC SING N N 44 Q28 CBB HBB SING N N 45 Q28 CBA HBA SING N N 46 Q28 NAW HAW SING N N 47 Q28 CAS HAS SING N N 48 Q28 CAQ HAQ SING N N 49 Q28 CAT HAT SING N N 50 Q28 CAP HAP SING N N 51 Q28 NAN HAN SING N N 52 Q28 CAK HAK1 SING N N 53 Q28 CAK HAK2 SING N N 54 Q28 CAJ HAJ1 SING N N 55 Q28 CAJ HAJ2 SING N N 56 Q28 NBH HBH SING N N 57 Q28 CAA HAA1 SING N N 58 Q28 CAA HAA2 SING N N 59 Q28 CAA HAA3 SING N N 60 Q28 CAC HAC SING N N 61 Q28 CAD HAD SING N N 62 Q28 CAE HAE SING N N 63 # 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 Q28 InChI InChI 1.03 "InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)" Q28 InChIKey InChI 1.03 VADYPHREEXKWAX-UHFFFAOYSA-N Q28 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45" Q28 SMILES CACTVS 3.385 "Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45" Q28 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5" Q28 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5" # 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 Q28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[3-(8-methyl-4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-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 Q28 "Create component" 2015-11-30 EBI Q28 "Initial release" 2016-12-14 RCSB #