data_9O2 # _chem_comp.id 9O2 _chem_comp.name "~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-15 _chem_comp.pdbx_modified_date 2017-09-01 _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 411.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9O2 _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 5O8V _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 9O2 C4 C1 C 0 1 Y N N -23.953 -15.704 7.962 -1.052 2.422 0.141 C4 9O2 1 9O2 C5 C2 C 0 1 Y N N -24.095 -14.904 9.117 0.354 2.587 0.057 C5 9O2 2 9O2 C6 C3 C 0 1 Y N N -23.701 -15.488 10.301 1.166 1.427 0.044 C6 9O2 3 9O2 N1 N1 N 0 1 Y N N -23.223 -16.724 10.331 0.573 0.244 0.111 N1 9O2 4 9O2 N3 N2 N 0 1 Y N N -23.435 -16.964 8.042 -1.554 1.181 0.205 N3 9O2 5 9O2 CAJ C4 C 0 1 N N N -22.003 -22.574 4.169 -7.662 -1.075 -0.966 CAJ 9O2 6 9O2 CAH C5 C 0 1 N N N -21.277 -22.856 5.447 -6.975 -2.176 -0.156 CAH 9O2 7 9O2 CAG C6 C 0 1 N N N -21.986 -21.971 6.487 -5.486 -1.947 -0.160 CAG 9O2 8 9O2 OAI O1 O 0 1 N N N -23.191 -21.698 6.433 -5.020 -0.997 -0.752 OAI 9O2 9 9O2 NAF N3 N 0 1 N N N -21.152 -21.552 7.437 -4.671 -2.798 0.495 NAF 9O2 10 9O2 CAN C7 C 0 1 Y N N -21.534 -20.767 8.441 -3.283 -2.642 0.411 CAN 9O2 11 9O2 CAO C8 C 0 1 Y N N -22.134 -19.526 8.264 -2.731 -1.372 0.343 CAO 9O2 12 9O2 CAM C9 C 0 1 Y N N -21.211 -21.215 9.704 -2.457 -3.760 0.402 CAM 9O2 13 9O2 CAL C10 C 0 1 Y N N -21.567 -20.446 10.793 -1.086 -3.610 0.320 CAL 9O2 14 9O2 CAK C11 C 0 1 Y N N -22.183 -19.210 10.597 -0.528 -2.349 0.247 CAK 9O2 15 9O2 CAP C12 C 0 1 Y N N -22.506 -18.745 9.347 -1.349 -1.222 0.261 CAP 9O2 16 9O2 C2 C13 C 0 1 Y N N -23.088 -17.481 9.218 -0.751 0.133 0.189 C2 9O2 17 9O2 CBC C14 C 0 1 Y N N -24.359 -15.156 6.755 -1.877 3.553 0.150 CBC 9O2 18 9O2 CBD C15 C 0 1 Y N N -24.867 -13.833 6.689 -1.308 4.809 0.082 CBD 9O2 19 9O2 NAQ N4 N 0 1 N N N -25.255 -13.364 5.536 -2.124 5.938 0.091 NAQ 9O2 20 9O2 CBE C16 C 0 1 Y N N -25.035 -13.034 7.817 0.082 4.960 0.006 CBE 9O2 21 9O2 CAZ C17 C 0 1 Y N N -24.628 -13.594 9.053 0.902 3.874 -0.011 CAZ 9O2 22 9O2 NAS N5 N 0 1 N N N -23.826 -14.782 11.403 2.539 1.527 -0.037 NAS 9O2 23 9O2 CAU C18 C 0 1 N N N -24.761 -15.234 12.341 3.362 0.315 -0.049 CAU 9O2 24 9O2 CAR C19 C 0 1 N N N -23.891 -15.633 13.449 4.839 0.702 -0.144 CAR 9O2 25 9O2 CAT C20 C 0 1 Y N N -24.706 -16.153 14.509 5.685 -0.545 -0.157 CAT 9O2 26 9O2 CAA C21 C 0 1 Y N N -26.048 -16.532 14.428 6.136 -1.086 1.033 CAA 9O2 27 9O2 CAB C22 C 0 1 Y N N -26.715 -17.007 15.564 6.913 -2.229 1.021 CAB 9O2 28 9O2 CAC C23 C 0 1 Y N N -26.089 -17.130 16.800 7.238 -2.832 -0.180 CAC 9O2 29 9O2 CAD C24 C 0 1 Y N N -24.767 -16.767 16.903 6.785 -2.292 -1.369 CAD 9O2 30 9O2 CAE C25 C 0 1 Y N N -24.113 -16.289 15.766 6.005 -1.151 -1.357 CAE 9O2 31 9O2 H1 H1 H 0 1 N N N -21.561 -23.169 3.357 -7.443 -0.105 -0.520 H1 9O2 32 9O2 H2 H2 H 0 1 N N N -23.064 -22.841 4.284 -7.295 -1.095 -1.992 H2 9O2 33 9O2 H3 H3 H 0 1 N N N -21.918 -21.504 3.928 -8.740 -1.241 -0.963 H3 9O2 34 9O2 H4 H4 H 0 1 N N N -21.361 -23.919 5.717 -7.343 -2.156 0.870 H4 9O2 35 9O2 H5 H5 H 0 1 N N N -20.215 -22.582 5.361 -7.195 -3.146 -0.602 H5 9O2 36 9O2 H6 H6 H 0 1 N N N -20.195 -21.840 7.394 -5.047 -3.519 1.023 H6 9O2 37 9O2 H7 H7 H 0 1 N N N -22.314 -19.163 7.263 -3.371 -0.502 0.354 H7 9O2 38 9O2 H8 H8 H 0 1 N N N -20.689 -22.151 9.839 -2.888 -4.749 0.459 H8 9O2 39 9O2 H9 H9 H 0 1 N N N -21.369 -20.800 11.794 -0.448 -4.482 0.313 H9 9O2 40 9O2 H10 H10 H 0 1 N N N -22.413 -18.599 11.457 0.544 -2.236 0.183 H10 9O2 41 9O2 H11 H11 H 0 1 N N N -24.288 -15.745 5.852 -2.950 3.444 0.208 H11 9O2 42 9O2 H12 H12 H 0 1 N N N -25.585 -12.427 5.651 -3.088 5.839 0.144 H12 9O2 43 9O2 H13 H13 H 0 1 N N N -24.485 -13.370 4.898 -1.729 6.822 0.044 H13 9O2 44 9O2 H14 H14 H 0 1 N N N -25.453 -12.040 7.753 0.508 5.951 -0.046 H14 9O2 45 9O2 H15 H15 H 0 1 N N N -24.726 -13.014 9.959 1.973 4.004 -0.070 H15 9O2 46 9O2 H16 H16 H 0 1 N N N -22.933 -14.762 11.852 2.960 2.399 -0.086 H16 9O2 47 9O2 H17 H17 H 0 1 N N N -25.451 -14.431 12.640 3.192 -0.249 0.868 H17 9O2 48 9O2 H18 H18 H 0 1 N N N -25.337 -16.088 11.955 3.091 -0.299 -0.908 H18 9O2 49 9O2 H19 H19 H 0 1 N N N -23.189 -16.408 13.108 5.008 1.266 -1.062 H19 9O2 50 9O2 H20 H20 H 0 1 N N N -23.327 -14.760 13.810 5.109 1.316 0.715 H20 9O2 51 9O2 H21 H21 H 0 1 N N N -26.573 -16.459 13.487 5.883 -0.614 1.971 H21 9O2 52 9O2 H22 H22 H 0 1 N N N -27.754 -17.288 15.477 7.266 -2.651 1.950 H22 9O2 53 9O2 H23 H23 H 0 1 N N N -26.629 -17.502 17.658 7.845 -3.725 -0.189 H23 9O2 54 9O2 H24 H24 H 0 1 N N N -24.245 -16.850 17.845 7.039 -2.763 -2.307 H24 9O2 55 9O2 H25 H25 H 0 1 N N N -23.076 -16.004 15.865 5.649 -0.730 -2.286 H25 9O2 56 # 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 9O2 CAJ CAH SING N N 1 9O2 CAH CAG SING N N 2 9O2 NAQ CBD SING N N 3 9O2 OAI CAG DOUB N N 4 9O2 CAG NAF SING N N 5 9O2 CBD CBC DOUB Y N 6 9O2 CBD CBE SING Y N 7 9O2 CBC C4 SING Y N 8 9O2 NAF CAN SING N N 9 9O2 CBE CAZ DOUB Y N 10 9O2 C4 N3 DOUB Y N 11 9O2 C4 C5 SING Y N 12 9O2 N3 C2 SING Y N 13 9O2 CAO CAN DOUB Y N 14 9O2 CAO CAP SING Y N 15 9O2 CAN CAM SING Y N 16 9O2 CAZ C5 SING Y N 17 9O2 C5 C6 DOUB Y N 18 9O2 C2 CAP SING N N 19 9O2 C2 N1 DOUB Y N 20 9O2 CAP CAK DOUB Y N 21 9O2 CAM CAL DOUB Y N 22 9O2 C6 N1 SING Y N 23 9O2 C6 NAS SING N N 24 9O2 CAK CAL SING Y N 25 9O2 NAS CAU SING N N 26 9O2 CAU CAR SING N N 27 9O2 CAR CAT SING N N 28 9O2 CAA CAT DOUB Y N 29 9O2 CAA CAB SING Y N 30 9O2 CAT CAE SING Y N 31 9O2 CAB CAC DOUB Y N 32 9O2 CAE CAD DOUB Y N 33 9O2 CAC CAD SING Y N 34 9O2 CAJ H1 SING N N 35 9O2 CAJ H2 SING N N 36 9O2 CAJ H3 SING N N 37 9O2 CAH H4 SING N N 38 9O2 CAH H5 SING N N 39 9O2 NAF H6 SING N N 40 9O2 CAO H7 SING N N 41 9O2 CAM H8 SING N N 42 9O2 CAL H9 SING N N 43 9O2 CAK H10 SING N N 44 9O2 CBC H11 SING N N 45 9O2 NAQ H12 SING N N 46 9O2 NAQ H13 SING N N 47 9O2 CBE H14 SING N N 48 9O2 CAZ H15 SING N N 49 9O2 NAS H16 SING N N 50 9O2 CAU H17 SING N N 51 9O2 CAU H18 SING N N 52 9O2 CAR H19 SING N N 53 9O2 CAR H20 SING N N 54 9O2 CAA H21 SING N N 55 9O2 CAB H22 SING N N 56 9O2 CAC H23 SING N N 57 9O2 CAD H24 SING N N 58 9O2 CAE H25 SING N N 59 # 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 9O2 InChI InChI 1.03 "InChI=1S/C25H25N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14,26H2,1H3,(H,28,31)(H,27,29,30)" 9O2 InChIKey InChI 1.03 VKNJKOQEMPCERA-UHFFFAOYSA-N 9O2 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2" 9O2 SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2" 9O2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N" 9O2 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)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 9O2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9O2 "Create component" 2017-06-15 EBI 9O2 "Initial release" 2017-09-06 RCSB #