data_ZZQ # _chem_comp.id ZZQ _chem_comp.name "2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 473.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZQ _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 2WXQ _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 ZZQ CBC CBC C 0 1 N N N -8.351 -3.575 18.439 -3.500 2.991 -2.827 CBC ZZQ 1 ZZQ OBB OBB O 0 1 N N N -7.841 -4.167 19.645 -3.437 2.035 -1.766 OBB ZZQ 2 ZZQ CBG CBG C 0 1 Y N N -7.572 -5.493 19.400 -3.400 2.522 -0.498 CBG ZZQ 3 ZZQ CBH CBH C 0 1 Y N N -8.597 -6.433 19.152 -3.422 3.890 -0.278 CBH ZZQ 4 ZZQ CBE CBE C 0 1 Y N N -8.266 -7.764 18.931 -3.384 4.383 1.013 CBE ZZQ 5 ZZQ CBD CBD C 0 1 Y N N -6.932 -8.162 18.957 -3.323 3.515 2.088 CBD ZZQ 6 ZZQ CAU CAU C 0 1 Y N N -5.909 -7.240 19.185 -3.300 2.150 1.877 CAU ZZQ 7 ZZQ CBF CBF C 0 1 Y N N -6.232 -5.890 19.382 -3.344 1.647 0.585 CBF ZZQ 8 ZZQ NAT NAT N 0 1 N N N -5.182 -4.978 19.664 -3.327 0.261 0.368 NAT ZZQ 9 ZZQ CAS CAS C 0 1 N N N -4.265 -4.441 18.724 -4.482 -0.431 0.306 CAS ZZQ 10 ZZQ OBA OBA O 0 1 N N N -4.320 -4.705 17.513 -5.552 0.139 0.442 OBA ZZQ 11 ZZQ CAR CAR C 0 1 N N N -3.267 -3.580 19.183 -4.438 -1.823 0.081 CAR ZZQ 12 ZZQ CAQ CAQ C 0 1 N N N -2.294 -2.986 18.192 -5.741 -2.572 0.022 CAQ ZZQ 13 ZZQ CAP CAP C 0 1 N N N -1.058 -2.392 18.888 -5.547 -3.937 -0.637 CAP ZZQ 14 ZZQ CAB CAB C 0 1 N N N -1.314 -1.598 20.191 -4.371 -4.641 0.050 CAB ZZQ 15 ZZQ CAC CAC C 0 1 N N N -2.139 -2.354 21.246 -3.085 -3.904 -0.320 CAC ZZQ 16 ZZQ CAD CAD C 0 1 N N N -3.201 -3.280 20.565 -3.230 -2.426 -0.067 CAD ZZQ 17 ZZQ NAE NAE N 0 1 N N N -4.093 -3.829 21.400 -2.111 -1.695 0.009 NAE ZZQ 18 ZZQ CAF CAF C 0 1 N N N -5.052 -4.642 20.987 -2.142 -0.396 0.214 CAF ZZQ 19 ZZQ SAG SAG S 0 1 N N N -6.211 -5.317 22.098 -0.631 0.507 0.296 SAG ZZQ 20 ZZQ CAH CAH C 0 1 N N N -5.995 -4.238 23.596 0.552 -0.836 0.032 CAH ZZQ 21 ZZQ CAI CAI C 0 1 N N N -7.203 -3.331 23.365 1.954 -0.284 0.062 CAI ZZQ 22 ZZQ OAA OAA O 0 1 N N N -8.187 -3.729 22.712 2.135 0.901 0.245 OAA ZZQ 23 ZZQ NAJ NAJ N 0 1 N N N -7.145 -2.080 23.694 3.007 -1.107 -0.114 NAJ ZZQ 24 ZZQ CAK CAK C 0 1 Y N N -6.359 -1.237 24.327 4.299 -0.582 -0.195 CAK ZZQ 25 ZZQ CAL CAL C 0 1 Y N N -7.107 -0.111 24.681 5.361 -1.302 0.304 CAL ZZQ 26 ZZQ CAM CAM C 0 1 Y N N -6.577 0.962 25.320 6.658 -0.772 0.221 CAM ZZQ 27 ZZQ NAN NAN N 0 1 Y N N -7.376 2.009 25.634 7.711 -1.447 0.696 NAN ZZQ 28 ZZQ CAO CAO C 0 1 Y N N -6.880 3.074 26.255 8.914 -0.927 0.604 CAO ZZQ 29 ZZQ CAZ CAZ C 0 1 Y N N -5.519 3.048 26.574 9.106 0.324 0.016 CAZ ZZQ 30 ZZQ NAY NAY N 0 1 Y N N -4.733 2.003 26.258 8.088 1.007 -0.458 NAY ZZQ 31 ZZQ CAX CAX C 0 1 Y N N -5.222 0.925 25.608 6.854 0.499 -0.378 CAX ZZQ 32 ZZQ CAW CAW C 0 1 Y N N -4.432 -0.191 25.260 5.746 1.208 -0.878 CAW ZZQ 33 ZZQ CAV CAV C 0 1 Y N N -4.999 -1.311 24.598 4.502 0.670 -0.790 CAV ZZQ 34 ZZQ HBC1 HBC1 H 0 0 N N N -8.481 -2.493 18.588 -2.622 3.636 -2.786 HBC1 ZZQ 35 ZZQ HBC2 HBC2 H 0 0 N N N -7.641 -3.749 17.617 -3.524 2.470 -3.784 HBC2 ZZQ 36 ZZQ HBC3 HBC3 H 0 0 N N N -9.321 -4.030 18.189 -4.400 3.595 -2.718 HBC3 ZZQ 37 ZZQ HBH HBH H 0 1 N N N -9.630 -6.119 19.134 -3.469 4.570 -1.115 HBH ZZQ 38 ZZQ HBE HBE H 0 1 N N N -9.043 -8.489 18.739 -3.401 5.450 1.182 HBE ZZQ 39 ZZQ HBD HBD H 0 1 N N N -6.685 -9.201 18.798 -3.293 3.905 3.094 HBD ZZQ 40 ZZQ HAU HAU H 0 1 N N N -4.879 -7.563 19.209 -3.252 1.474 2.718 HAU ZZQ 41 ZZQ HAQ1 HAQ1 H 0 0 N N N -1.964 -3.778 17.504 -6.121 -2.713 1.034 HAQ1 ZZQ 42 ZZQ HAQ2 HAQ2 H 0 0 N N N -2.806 -2.175 17.653 -6.462 -1.994 -0.555 HAQ2 ZZQ 43 ZZQ HAP1 HAP1 H 0 0 N N N -0.394 -3.231 19.144 -6.451 -4.534 -0.520 HAP1 ZZQ 44 ZZQ HAP2 HAP2 H 0 0 N N N -0.640 -1.665 18.177 -5.327 -3.805 -1.697 HAP2 ZZQ 45 ZZQ HAB1 HAB1 H 0 0 N N N -0.337 -1.357 20.636 -4.509 -4.617 1.131 HAB1 ZZQ 46 ZZQ HAB2 HAB2 H 0 0 N N N -1.898 -0.709 19.910 -4.312 -5.675 -0.290 HAB2 ZZQ 47 ZZQ HAC1 HAC1 H 0 0 N N N -1.462 -2.972 21.854 -2.262 -4.293 0.280 HAC1 ZZQ 48 ZZQ HAC2 HAC2 H 0 0 N N N -2.663 -1.620 21.876 -2.868 -4.068 -1.376 HAC2 ZZQ 49 ZZQ HAH1 HAH1 H 0 0 N N N -6.032 -4.790 24.547 0.438 -1.582 0.819 HAH1 ZZQ 50 ZZQ HAH2 HAH2 H 0 0 N N N -5.023 -3.733 23.692 0.365 -1.300 -0.937 HAH2 ZZQ 51 ZZQ HAJ HAJ H 0 1 N N N -7.958 -1.602 23.360 2.867 -2.065 -0.183 HAJ ZZQ 52 ZZQ HAL HAL H 0 1 N N N -8.158 -0.094 24.434 5.196 -2.269 0.758 HAL ZZQ 53 ZZQ HAV HAV H 0 1 N N N -4.407 -2.171 24.321 3.656 1.218 -1.180 HAV ZZQ 54 ZZQ HAO HAO H 0 1 N N N -7.501 3.922 26.502 9.763 -1.473 0.989 HAO ZZQ 55 ZZQ HAZ HAZ H 0 1 N N N -5.086 3.892 27.090 10.102 0.736 -0.050 HAZ ZZQ 56 ZZQ HAW HAW H 0 1 N N N -3.379 -0.193 25.501 5.886 2.176 -1.335 HAW ZZQ 57 # 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 ZZQ CBC OBB SING N N 1 ZZQ OBB CBG SING N N 2 ZZQ CBG CBH SING Y N 3 ZZQ CBG CBF DOUB Y N 4 ZZQ CBH CBE DOUB Y N 5 ZZQ CBE CBD SING Y N 6 ZZQ CBD CAU DOUB Y N 7 ZZQ CAU CBF SING Y N 8 ZZQ CBF NAT SING N N 9 ZZQ NAT CAS SING N N 10 ZZQ NAT CAF SING N N 11 ZZQ CAS OBA DOUB N N 12 ZZQ CAS CAR SING N N 13 ZZQ CAR CAQ SING N N 14 ZZQ CAR CAD DOUB N N 15 ZZQ CAQ CAP SING N N 16 ZZQ CAP CAB SING N N 17 ZZQ CAB CAC SING N N 18 ZZQ CAC CAD SING N N 19 ZZQ CAD NAE SING N N 20 ZZQ NAE CAF DOUB N N 21 ZZQ CAF SAG SING N N 22 ZZQ SAG CAH SING N N 23 ZZQ CAH CAI SING N N 24 ZZQ CAI OAA DOUB N N 25 ZZQ CAI NAJ SING N N 26 ZZQ NAJ CAK SING N N 27 ZZQ CAK CAL DOUB Y N 28 ZZQ CAK CAV SING Y N 29 ZZQ CAL CAM SING Y N 30 ZZQ CAM NAN DOUB Y N 31 ZZQ CAM CAX SING Y N 32 ZZQ NAN CAO SING Y N 33 ZZQ CAO CAZ DOUB Y N 34 ZZQ CAZ NAY SING Y N 35 ZZQ NAY CAX DOUB Y N 36 ZZQ CAX CAW SING Y N 37 ZZQ CAW CAV DOUB Y N 38 ZZQ CBC HBC1 SING N N 39 ZZQ CBC HBC2 SING N N 40 ZZQ CBC HBC3 SING N N 41 ZZQ CBH HBH SING N N 42 ZZQ CBE HBE SING N N 43 ZZQ CBD HBD SING N N 44 ZZQ CAU HAU SING N N 45 ZZQ CAQ HAQ1 SING N N 46 ZZQ CAQ HAQ2 SING N N 47 ZZQ CAP HAP1 SING N N 48 ZZQ CAP HAP2 SING N N 49 ZZQ CAB HAB1 SING N N 50 ZZQ CAB HAB2 SING N N 51 ZZQ CAC HAC1 SING N N 52 ZZQ CAC HAC2 SING N N 53 ZZQ CAH HAH1 SING N N 54 ZZQ CAH HAH2 SING N N 55 ZZQ NAJ HAJ SING N N 56 ZZQ CAL HAL SING N N 57 ZZQ CAV HAV SING N N 58 ZZQ CAO HAO SING N N 59 ZZQ CAZ HAZ SING N N 60 ZZQ CAW HAW SING N N 61 # 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 ZZQ SMILES ACDLabs 10.04 "O=C3C5=C(N=C(SCC(=O)Nc2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5" ZZQ SMILES_CANONICAL CACTVS 3.352 "COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4" ZZQ SMILES CACTVS 3.352 "COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4" ZZQ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5" ZZQ SMILES "OpenEye OEToolkits" 1.6.1 "COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5" ZZQ InChI InChI 1.03 "InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31)" ZZQ InChIKey InChI 1.03 AXVDURNCPXUGDZ-UHFFFAOYSA-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 ZZQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide" ZZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-N-quinoxalin-6-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZZQ "Create component" 2009-11-09 EBI ZZQ "Modify aromatic_flag" 2011-06-04 RCSB ZZQ "Modify descriptor" 2011-06-04 RCSB #