data_8OK # _chem_comp.id 8OK _chem_comp.name "2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-14 _chem_comp.pdbx_modified_date 2017-09-15 _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 425.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8OK _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 5N68 _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 8OK C4 C1 C 0 1 Y N N -24.608 -15.769 8.271 1.325 -3.337 0.015 C4 8OK 1 8OK C5 C2 C 0 1 Y N N -24.699 -14.977 9.427 2.473 -2.505 0.048 C5 8OK 2 8OK C6 C3 C 0 1 Y N N -24.299 -15.612 10.586 2.286 -1.102 0.012 C6 8OK 3 8OK N1 N1 N 0 1 Y N N -23.835 -16.872 10.582 1.048 -0.633 -0.052 N1 8OK 4 8OK N3 N2 N 0 1 Y N N -24.160 -17.053 8.355 0.114 -2.766 -0.050 N3 8OK 5 8OK CAM C4 C 0 1 N N N -20.275 -23.067 10.860 -5.407 1.726 0.762 CAM 8OK 6 8OK CAN C5 C 0 1 N N N -19.014 -23.347 10.138 -6.795 2.356 0.615 CAN 8OK 7 8OK OBF O1 O 0 1 N N N -19.343 -24.494 9.306 -7.779 1.320 0.556 OBF 8OK 8 8OK CAO C6 C 0 1 N N N -20.200 -24.057 8.255 -7.584 0.400 -0.521 CAO 8OK 9 8OK CAP C7 C 0 1 N N N -21.478 -23.832 8.932 -6.204 -0.250 -0.386 CAP 8OK 10 8OK NAA N3 N 0 1 N N N -21.315 -22.719 9.891 -5.174 0.799 -0.356 NAA 8OK 11 8OK CAS C8 C 0 1 Y N N -21.939 -21.505 9.794 -3.898 0.244 -0.287 CAS 8OK 12 8OK CAT C9 C 0 1 Y N N -21.872 -20.533 10.826 -2.781 1.072 -0.249 CAT 8OK 13 8OK CAF C10 C 0 1 Y N N -22.482 -19.302 10.713 -1.518 0.526 -0.183 CAF 8OK 14 8OK CAR C11 C 0 1 Y N N -22.656 -21.109 8.635 -3.743 -1.138 -0.252 CAR 8OK 15 8OK CAQ C12 C 0 1 Y N N -23.246 -19.850 8.547 -2.482 -1.689 -0.185 CAQ 8OK 16 8OK CAU C13 C 0 1 Y N N -23.222 -18.922 9.595 -1.360 -0.860 -0.153 CAU 8OK 17 8OK C2 C14 C 0 1 Y N N -23.779 -17.639 9.504 -0.003 -1.451 -0.082 C2 8OK 18 8OK CAX C15 C 0 1 Y N N -24.996 -15.210 7.035 1.484 -4.727 0.056 CAX 8OK 19 8OK CAY C16 C 0 1 Y N N -25.484 -13.908 6.928 2.754 -5.264 0.122 CAY 8OK 20 8OK NAC N4 N 0 1 N N N -25.857 -13.432 5.719 2.917 -6.647 0.163 NAC 8OK 21 8OK CAZ C17 C 0 1 Y N N -25.611 -13.124 8.085 3.880 -4.433 0.150 CAZ 8OK 22 8OK CBA C18 C 0 1 Y N N -25.141 -13.650 9.328 3.748 -3.078 0.116 CBA 8OK 23 8OK NAB N5 N 0 1 N N N -24.328 -14.938 11.726 3.365 -0.244 0.042 NAB 8OK 24 8OK CAW C19 C 0 1 N N N -25.050 -15.493 12.817 3.151 1.204 0.004 CAW 8OK 25 8OK CAV C20 C 0 1 N N N -24.104 -15.688 13.845 4.502 1.921 0.049 CAV 8OK 26 8OK CAL C21 C 0 1 Y N N -24.812 -16.245 14.986 4.281 3.411 0.009 CAL 8OK 27 8OK CAG C22 C 0 1 Y N N -24.044 -16.703 16.053 4.227 4.070 -1.205 CAG 8OK 28 8OK CAH C23 C 0 1 Y N N -24.589 -17.254 17.224 4.025 5.437 -1.242 CAH 8OK 29 8OK CAI C24 C 0 1 Y N N -25.968 -17.378 17.325 3.876 6.145 -0.064 CAI 8OK 30 8OK CAJ C25 C 0 1 Y N N -26.740 -16.942 16.260 3.930 5.487 1.150 CAJ 8OK 31 8OK CAK C26 C 0 1 Y N N -26.185 -16.359 15.120 4.127 4.119 1.187 CAK 8OK 32 8OK H1 H1 H 0 1 N N N -20.123 -22.228 11.555 -4.649 2.509 0.749 H1 8OK 33 8OK H2 H2 H 0 1 N N N -20.582 -23.960 11.425 -5.353 1.181 1.704 H2 8OK 34 8OK H3 H3 H 0 1 N N N -18.205 -23.592 10.842 -6.995 3.000 1.472 H3 8OK 35 8OK H4 H4 H 0 1 N N N -18.716 -22.487 9.521 -6.832 2.946 -0.300 H4 8OK 36 8OK H5 H5 H 0 1 N N N -20.297 -24.830 7.478 -8.354 -0.370 -0.487 H5 8OK 37 8OK H6 H6 H 0 1 N N N -19.825 -23.127 7.802 -7.644 0.933 -1.470 H6 8OK 38 8OK H7 H7 H 0 1 N N N -22.249 -23.573 8.191 -6.162 -0.827 0.538 H7 8OK 39 8OK H8 H8 H 0 1 N N N -21.778 -24.744 9.470 -6.027 -0.909 -1.236 H8 8OK 40 8OK H9 H9 H 0 1 N N N -21.326 -20.765 11.728 -2.904 2.145 -0.273 H9 8OK 41 8OK H10 H10 H 0 1 N N N -22.382 -18.600 11.528 -0.652 1.169 -0.154 H10 8OK 42 8OK H11 H11 H 0 1 N N N -22.746 -21.796 7.806 -4.611 -1.779 -0.277 H11 8OK 43 8OK H12 H12 H 0 1 N N N -23.745 -19.577 7.629 -2.362 -2.762 -0.158 H12 8OK 44 8OK H13 H13 H 0 1 N N N -24.912 -15.811 6.141 0.619 -5.375 0.035 H13 8OK 45 8OK H14 H14 H 0 1 N N N -26.181 -12.491 5.816 2.140 -7.228 0.144 H14 8OK 46 8OK H15 H15 H 0 1 N N N -25.074 -13.453 5.097 3.807 -7.030 0.210 H15 8OK 47 8OK H16 H16 H 0 1 N N N -26.056 -12.141 8.037 4.865 -4.872 0.202 H16 8OK 48 8OK H17 H17 H 0 1 N N N -25.126 -13.017 10.203 4.625 -2.448 0.138 H17 8OK 49 8OK H18 H18 H 0 1 N N N -23.381 -14.822 12.026 4.266 -0.600 0.089 H18 8OK 50 8OK H19 H19 H 0 1 N N N -25.837 -14.800 13.148 2.629 1.470 -0.916 H19 8OK 51 8OK H20 H20 H 0 1 N N N -25.504 -16.452 12.527 2.550 1.506 0.862 H20 8OK 52 8OK H21 H21 H 0 1 N N N -23.323 -16.386 13.510 5.023 1.656 0.969 H21 8OK 53 8OK H22 H22 H 0 1 N N N -23.644 -14.727 14.120 5.102 1.620 -0.809 H22 8OK 54 8OK H23 H23 H 0 1 N N N -22.969 -16.630 15.976 4.344 3.517 -2.125 H23 8OK 55 8OK H24 H24 H 0 1 N N N -23.947 -17.575 18.031 3.984 5.952 -2.190 H24 8OK 56 8OK H25 H25 H 0 1 N N N -26.425 -17.801 18.207 3.719 7.214 -0.093 H25 8OK 57 8OK H26 H26 H 0 1 N N N -27.812 -17.058 16.314 3.814 6.040 2.070 H26 8OK 58 8OK H27 H27 H 0 1 N N N -26.832 -15.994 14.336 4.165 3.604 2.135 H27 8OK 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 8OK NAC CAY SING N N 1 8OK CAY CAX DOUB Y N 2 8OK CAY CAZ SING Y N 3 8OK CAX C4 SING Y N 4 8OK CAZ CBA DOUB Y N 5 8OK CAO CAP SING N N 6 8OK CAO OBF SING N N 7 8OK C4 N3 DOUB Y N 8 8OK C4 C5 SING Y N 9 8OK N3 C2 SING Y N 10 8OK CAQ CAR DOUB Y N 11 8OK CAQ CAU SING Y N 12 8OK CAR CAS SING Y N 13 8OK CAP NAA SING N N 14 8OK OBF CAN SING N N 15 8OK CBA C5 SING Y N 16 8OK C5 C6 DOUB Y N 17 8OK C2 CAU SING N N 18 8OK C2 N1 DOUB Y N 19 8OK CAU CAF DOUB Y N 20 8OK CAS NAA SING N N 21 8OK CAS CAT DOUB Y N 22 8OK NAA CAM SING N N 23 8OK CAN CAM SING N N 24 8OK N1 C6 SING Y N 25 8OK C6 NAB SING N N 26 8OK CAF CAT SING Y N 27 8OK NAB CAW SING N N 28 8OK CAW CAV SING N N 29 8OK CAV CAL SING N N 30 8OK CAL CAK DOUB Y N 31 8OK CAL CAG SING Y N 32 8OK CAK CAJ SING Y N 33 8OK CAG CAH DOUB Y N 34 8OK CAJ CAI DOUB Y N 35 8OK CAH CAI SING Y N 36 8OK CAM H1 SING N N 37 8OK CAM H2 SING N N 38 8OK CAN H3 SING N N 39 8OK CAN H4 SING N N 40 8OK CAO H5 SING N N 41 8OK CAO H6 SING N N 42 8OK CAP H7 SING N N 43 8OK CAP H8 SING N N 44 8OK CAT H9 SING N N 45 8OK CAF H10 SING N N 46 8OK CAR H11 SING N N 47 8OK CAQ H12 SING N N 48 8OK CAX H13 SING N N 49 8OK NAC H14 SING N N 50 8OK NAC H15 SING N N 51 8OK CAZ H16 SING N N 52 8OK CBA H17 SING N N 53 8OK NAB H18 SING N N 54 8OK CAW H19 SING N N 55 8OK CAW H20 SING N N 56 8OK CAV H21 SING N N 57 8OK CAV H22 SING N N 58 8OK CAG H23 SING N N 59 8OK CAH H24 SING N N 60 8OK CAI H25 SING N N 61 8OK CAJ H26 SING N N 62 8OK CAK H27 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 8OK InChI InChI 1.03 "InChI=1S/C26H27N5O/c27-21-8-11-23-24(18-21)29-25(30-26(23)28-13-12-19-4-2-1-3-5-19)20-6-9-22(10-7-20)31-14-16-32-17-15-31/h1-11,18H,12-17,27H2,(H,28,29,30)" 8OK InChIKey InChI 1.03 WGLAXIALKDLESY-UHFFFAOYSA-N 8OK SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5" 8OK SMILES CACTVS 3.385 "Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5" 8OK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N" 8OK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)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 8OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8OK "Create component" 2017-02-14 EBI 8OK "Initial release" 2017-09-20 RCSB #