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 
# 
