data_5ZI # _chem_comp.id 5ZI _chem_comp.name "4-[3-(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 "C27 H21 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-01 _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 463.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ZI _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 5FPF _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 5ZI OAA OAA O 0 1 N N N -25.446 -3.396 -26.948 1.454 -0.540 0.585 OAA 5ZI 1 5ZI CAB CAB C 0 1 N N N -26.166 -4.245 -27.458 2.009 0.493 0.276 CAB 5ZI 2 5ZI CAC CAC C 0 1 N N N -25.660 -5.630 -27.863 3.506 0.524 0.107 CAC 5ZI 3 5ZI CAD CAD C 0 1 N N N -24.671 -5.752 -29.011 4.078 -0.868 0.382 CAD 5ZI 4 5ZI CAE CAE C 0 1 N N N -23.374 -5.248 -28.883 5.576 -0.838 0.213 CAE 5ZI 5 5ZI NAF NAF N 0 1 N N N -22.483 -6.022 -28.232 6.135 0.285 -0.119 NAF 5ZI 6 5ZI CAG CAG C 0 1 Y N N -21.199 -5.656 -28.114 7.477 0.388 -0.289 CAG 5ZI 7 5ZI CAH CAH C 0 1 Y N N -20.739 -4.477 -28.683 8.282 -0.757 -0.099 CAH 5ZI 8 5ZI CAI CAI C 0 1 Y N N -19.406 -4.107 -28.541 9.663 -0.676 -0.268 CAI 5ZI 9 5ZI CAJ CAJ C 0 1 Y N N -18.531 -4.924 -27.841 10.234 0.527 -0.620 CAJ 5ZI 10 5ZI CAK CAK C 0 1 Y N N -18.990 -6.105 -27.278 9.446 1.656 -0.807 CAK 5ZI 11 5ZI CAL CAL C 0 1 Y N N -20.322 -6.469 -27.412 8.080 1.597 -0.646 CAL 5ZI 12 5ZI CAM CAM C 0 1 N N N -21.612 -3.668 -29.391 7.616 -2.013 0.276 CAM 5ZI 13 5ZI OAN OAN O 0 1 N N N -21.217 -2.618 -29.910 8.252 -3.036 0.456 OAN 5ZI 14 5ZI NAO NAO N 0 1 N N N -22.954 -4.068 -29.506 6.271 -1.987 0.421 NAO 5ZI 15 5ZI NAP NAP N 0 1 N N N -27.452 -4.097 -27.829 1.285 1.613 0.077 NAP 5ZI 16 5ZI CAQ CAQ C 0 1 Y N N -28.213 -3.020 -27.637 -0.107 1.561 0.125 CAQ 5ZI 17 5ZI CAR CAR C 0 1 Y N N -29.441 -3.134 -28.235 -0.826 2.649 0.609 CAR 5ZI 18 5ZI CAS CAS C 0 1 Y N N -30.351 -2.107 -28.179 -2.201 2.602 0.658 CAS 5ZI 19 5ZI CAT CAT C 0 1 Y N N -30.086 -0.911 -27.519 -2.875 1.458 0.220 CAT 5ZI 20 5ZI CAU CAU C 0 1 Y N N -28.821 -0.775 -26.941 -2.150 0.367 -0.267 CAU 5ZI 21 5ZI CAV CAV C 0 1 Y N N -27.885 -1.819 -27.018 -0.775 0.423 -0.317 CAV 5ZI 22 5ZI CAW CAW C 0 1 N N N -31.040 0.119 -27.526 -4.349 1.403 0.270 CAW 5ZI 23 5ZI OAX OAX O 0 1 N N N -30.889 1.104 -26.809 -4.978 2.353 0.694 OAX 5ZI 24 5ZI NAY NAY N 0 1 N N N -32.168 -0.179 -28.214 -4.997 0.300 -0.153 NAY 5ZI 25 5ZI CAZ CAZ C 0 1 Y N N -33.224 0.641 -28.363 -6.391 0.291 -0.216 CAZ 5ZI 26 5ZI CBA CBA C 0 1 Y N N -34.305 0.067 -29.039 -7.097 -0.932 -0.185 CBA 5ZI 27 5ZI NBB NBB N 0 1 Y N N -34.205 -1.189 -29.503 -6.451 -2.098 -0.095 NBB 5ZI 28 5ZI CBC CBC C 0 1 Y N N -35.259 -1.800 -30.194 -7.101 -3.237 -0.066 CBC 5ZI 29 5ZI CBD CBD C 0 1 Y N N -36.431 -1.099 -30.411 -8.492 -3.288 -0.127 CBD 5ZI 30 5ZI CBE CBE C 0 1 Y N N -36.540 0.199 -29.937 -9.213 -2.132 -0.219 CBE 5ZI 31 5ZI CBF CBF C 0 1 Y N N -35.480 0.781 -29.249 -8.512 -0.912 -0.250 CBF 5ZI 32 5ZI CBG CBG C 0 1 Y N N -35.596 2.078 -28.768 -9.187 0.315 -0.343 CBG 5ZI 33 5ZI CBH CBH C 0 1 Y N N -34.529 2.651 -28.094 -8.480 1.480 -0.370 CBH 5ZI 34 5ZI CBI CBI C 0 1 Y N N -33.361 1.927 -27.858 -7.090 1.475 -0.302 CBI 5ZI 35 5ZI HAC HAC H 0 1 N N N -25.179 -6.068 -26.976 3.750 0.822 -0.913 HAC 5ZI 36 5ZI HACA HACA H 0 0 N N N -26.543 -6.228 -28.134 3.936 1.238 0.808 HACA 5ZI 37 5ZI HAD HAD H 0 1 N N N -24.572 -6.825 -29.230 3.834 -1.167 1.401 HAD 5ZI 38 5ZI HADA HADA H 0 0 N N N -25.124 -5.242 -29.874 3.648 -1.583 -0.320 HADA 5ZI 39 5ZI HAI HAI H 0 1 N N N -19.052 -3.184 -28.976 10.281 -1.549 -0.123 HAI 5ZI 40 5ZI HAJ HAJ H 0 1 N N N -17.494 -4.641 -27.735 11.304 0.594 -0.751 HAJ 5ZI 41 5ZI HAK HAK H 0 1 N N N -18.309 -6.743 -26.734 9.910 2.591 -1.083 HAK 5ZI 42 5ZI HAL HAL H 0 1 N N N -20.677 -7.388 -26.969 7.477 2.480 -0.795 HAL 5ZI 43 5ZI HNAO HNAO H 0 0 N N N -23.603 -3.514 -30.028 5.799 -2.796 0.672 HNAO 5ZI 44 5ZI HNAP HNAP H 0 0 N N N -27.878 -4.872 -28.295 1.734 2.455 -0.099 HNAP 5ZI 45 5ZI HAR HAR H 0 1 N N N -29.697 -4.044 -28.757 -0.305 3.532 0.948 HAR 5ZI 46 5ZI HAS HAS H 0 1 N N N -31.307 -2.232 -28.665 -2.759 3.447 1.034 HAS 5ZI 47 5ZI HAU HAU H 0 1 N N N -28.561 0.141 -26.431 -2.667 -0.518 -0.606 HAU 5ZI 48 5ZI HAV HAV H 0 1 N N N -26.901 -1.688 -26.592 -0.214 -0.418 -0.696 HAV 5ZI 49 5ZI HNAY HNAY H 0 0 N N N -32.220 -1.080 -28.645 -4.494 -0.488 -0.414 HNAY 5ZI 50 5ZI HBC HBC H 0 1 N N N -35.157 -2.813 -30.555 -6.543 -4.158 0.007 HBC 5ZI 51 5ZI HBD HBD H 0 1 N N N -37.251 -1.557 -30.943 -8.999 -4.241 -0.101 HBD 5ZI 52 5ZI HBE HBE H 0 1 N N N -37.449 0.759 -30.102 -10.292 -2.154 -0.268 HBE 5ZI 53 5ZI HBG HBG H 0 1 N N N -36.509 2.635 -28.918 -10.266 0.336 -0.394 HBG 5ZI 54 5ZI HBH HBH H 0 1 N N N -34.603 3.671 -27.747 -9.006 2.420 -0.442 HBH 5ZI 55 5ZI HBI HBI H 0 1 N N N -32.561 2.367 -27.281 -6.552 2.411 -0.321 HBI 5ZI 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 5ZI OAA CAB DOUB N N 1 5ZI CAB CAC SING N N 2 5ZI CAB NAP SING N N 3 5ZI CAC CAD SING N N 4 5ZI CAC HAC SING N N 5 5ZI CAC HACA SING N N 6 5ZI CAD CAE SING N N 7 5ZI CAD HAD SING N N 8 5ZI CAD HADA SING N N 9 5ZI CAE NAF DOUB N N 10 5ZI CAE NAO SING N N 11 5ZI NAF CAG SING N N 12 5ZI CAG CAH DOUB Y N 13 5ZI CAG CAL SING Y N 14 5ZI CAH CAI SING Y N 15 5ZI CAH CAM SING N N 16 5ZI CAI CAJ DOUB Y N 17 5ZI CAI HAI SING N N 18 5ZI CAJ CAK SING Y N 19 5ZI CAJ HAJ SING N N 20 5ZI CAK CAL DOUB Y N 21 5ZI CAK HAK SING N N 22 5ZI CAL HAL SING N N 23 5ZI CAM OAN DOUB N N 24 5ZI CAM NAO SING N N 25 5ZI NAO HNAO SING N N 26 5ZI NAP CAQ SING N N 27 5ZI NAP HNAP SING N N 28 5ZI CAQ CAR DOUB Y N 29 5ZI CAQ CAV SING Y N 30 5ZI CAR CAS SING Y N 31 5ZI CAR HAR SING N N 32 5ZI CAS CAT DOUB Y N 33 5ZI CAS HAS SING N N 34 5ZI CAT CAU SING Y N 35 5ZI CAT CAW SING N N 36 5ZI CAU CAV DOUB Y N 37 5ZI CAU HAU SING N N 38 5ZI CAV HAV SING N N 39 5ZI CAW OAX DOUB N N 40 5ZI CAW NAY SING N N 41 5ZI NAY CAZ SING N N 42 5ZI NAY HNAY SING N N 43 5ZI CAZ CBA DOUB Y N 44 5ZI CAZ CBI SING Y N 45 5ZI CBA NBB SING Y N 46 5ZI CBA CBF SING Y N 47 5ZI NBB CBC DOUB Y N 48 5ZI CBC CBD SING Y N 49 5ZI CBC HBC SING N N 50 5ZI CBD CBE DOUB Y N 51 5ZI CBD HBD SING N N 52 5ZI CBE CBF SING Y N 53 5ZI CBE HBE SING N N 54 5ZI CBF CBG DOUB Y N 55 5ZI CBG CBH SING Y N 56 5ZI CBG HBG SING N N 57 5ZI CBH CBI DOUB Y N 58 5ZI CBH HBH SING N N 59 5ZI CBI HBI SING N N 60 # 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 5ZI InChI InChI 1.03 "InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)" 5ZI InChIKey InChI 1.03 HILQRGHXDPSDBM-UHFFFAOYSA-N 5ZI SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45" 5ZI SMILES CACTVS 3.385 "O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45" 5ZI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5" 5ZI SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)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 5ZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[3-(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 5ZI "Create component" 2015-12-01 EBI 5ZI "Initial release" 2016-12-14 RCSB #