data_ZZV
# 
_chem_comp.id                                    ZZV 
_chem_comp.name                                  "N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-04 
_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                        415.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZV 
_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        3OYD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ZZV CAA  CAA  C 0 1 N N N -4.589 0.910  3.611  2.749  -1.849 -2.138 CAA  ZZV 1  
ZZV CAB  CAB  C 0 1 N N N -4.513 -3.393 3.859  3.443  -2.855 1.220  CAB  ZZV 2  
ZZV OAC  OAC  O 0 1 N N N 1.425  -1.874 2.358  -1.635 2.954  -0.742 OAC  ZZV 3  
ZZV OAD  OAD  O 0 1 N N N -6.064 -1.804 2.161  1.704  -3.889 -0.520 OAD  ZZV 4  
ZZV OAE  OAE  O 0 1 N N N -6.345 -1.441 4.717  0.855  -2.214 1.092  OAE  ZZV 5  
ZZV OAF  OAF  O 0 1 N N N 1.055  -1.692 5.176  0.982  3.756  0.452  OAF  ZZV 6  
ZZV FAG  FAG  F 0 1 N N N 5.518  0.652  -0.481 -6.394 -1.026 2.150  FAG  ZZV 7  
ZZV CAH  CAH  C 0 1 Y N N -3.109 -0.959 7.781  5.054  0.950  1.001  CAH  ZZV 8  
ZZV CAI  CAI  C 0 1 Y N N -1.781 -1.266 8.109  4.693  2.262  1.296  CAI  ZZV 9  
ZZV CAJ  CAJ  C 0 1 Y N N 3.366  1.080  0.364  -5.353 0.733  0.953  CAJ  ZZV 10 
ZZV CAK  CAK  C 0 1 Y N N 3.804  -0.858 -1.041 -4.925 -1.552 0.367  CAK  ZZV 11 
ZZV CAL  CAL  C 0 1 Y N N 2.014  0.701  0.464  -4.504 1.149  -0.055 CAL  ZZV 12 
ZZV CAM  CAM  C 0 1 Y N N 2.455  -1.242 -0.930 -4.076 -1.134 -0.641 CAM  ZZV 13 
ZZV CAN  CAN  C 0 1 Y N N -3.455 -0.777 6.431  4.152  0.112  0.407  CAN  ZZV 14 
ZZV CAO  CAO  C 0 1 N N N 0.111  -0.887 -0.022 -2.940 0.671  -1.950 CAO  ZZV 15 
ZZV CAP  CAP  C 0 1 N N N -1.730 -0.764 1.630  -0.574 -0.277 -1.409 CAP  ZZV 16 
ZZV NAQ  NAQ  N 0 1 Y N N -0.862 -1.389 7.123  3.499  2.727  1.019  NAQ  ZZV 17 
ZZV CAR  CAR  C 0 1 N N N 0.293  -1.408 2.357  -1.049 1.897  -0.875 CAR  ZZV 18 
ZZV CAS  CAS  C 0 1 Y N N 4.264  0.300  -0.387 -5.564 -0.618 1.165  CAS  ZZV 19 
ZZV CAT  CAT  C 0 1 Y N N 1.541  -0.475 -0.167 -3.866 0.216  -0.851 CAT  ZZV 20 
ZZV CAU  CAU  C 0 1 Y N N -0.129 -1.416 4.845  1.290  2.470  0.147  CAU  ZZV 21 
ZZV CAV  CAV  C 0 1 Y N N -1.740 -0.919 3.088  0.662  0.314  -0.775 CAV  ZZV 22 
ZZV CAW  CAW  C 0 1 Y N N -0.458 -1.269 3.486  0.342  1.649  -0.458 CAW  ZZV 23 
ZZV CAX  CAX  C 0 1 Y N N -2.792 -0.755 4.015  1.893  -0.197 -0.501 CAX  ZZV 24 
ZZV CAY  CAY  C 0 1 Y N N -2.490 -0.910 5.403  2.873  0.615  0.112  CAY  ZZV 25 
ZZV CAZ  CAZ  C 0 1 Y N N -1.154 -1.234 5.803  2.571  1.959  0.439  CAZ  ZZV 26 
ZZV NBA  NBA  N 0 1 N N N -4.071 -0.473 3.469  2.186  -1.523 -0.825 NBA  ZZV 27 
ZZV NBB  NBB  N 0 1 N N N -0.383 -1.026 1.302  -1.578 0.791  -1.423 NBB  ZZV 28 
ZZV SBC  SBC  S 0 1 N N N -5.282 -1.760 3.560  1.899  -2.727 0.275  SBC  ZZV 29 
ZZV HAA  HAA  H 0 1 N N N -5.583 0.980  3.144  3.837  -1.812 -2.086 HAA  ZZV 30 
ZZV HAAA HAAA H 0 0 N N N -4.667 1.164  4.678  2.433  -2.851 -2.430 HAAA ZZV 31 
ZZV HAAB HAAB H 0 0 N N N -3.901 1.612  3.116  2.395  -1.128 -2.874 HAAB ZZV 32 
ZZV HAB  HAB  H 0 1 N N N -3.973 -3.375 4.817  4.261  -3.106 0.546  HAB  ZZV 33 
ZZV HABA HABA H 0 0 N N N -5.295 -4.166 3.894  3.651  -1.901 1.706  HABA ZZV 34 
ZZV HABB HABB H 0 0 N N N -3.808 -3.621 3.046  3.342  -3.633 1.977  HABB ZZV 35 
ZZV HOAF HOAF H 0 0 N N N 1.575  -1.844 4.396  0.608  3.871  1.336  HOAF ZZV 36 
ZZV HAH  HAH  H 0 1 N N N -3.856 -0.864 8.555  6.047  0.596  1.236  HAH  ZZV 37 
ZZV HAI  HAI  H 0 1 N N N -1.493 -1.403 9.141  5.415  2.913  1.766  HAI  ZZV 38 
ZZV HAJ  HAJ  H 0 1 N N N 3.714  1.971  0.865  -5.847 1.462  1.577  HAJ  ZZV 39 
ZZV HAK  HAK  H 0 1 N N N 4.487  -1.453 -1.629 -5.090 -2.607 0.531  HAK  ZZV 40 
ZZV HAL  HAL  H 0 1 N N N 1.329  1.315  1.029  -4.339 2.204  -0.221 HAL  ZZV 41 
ZZV HAM  HAM  H 0 1 N N N 2.112  -2.134 -1.433 -3.578 -1.862 -1.263 HAM  ZZV 42 
ZZV HAN  HAN  H 0 1 N N N -4.475 -0.531 6.173  4.414  -0.908 0.170  HAN  ZZV 43 
ZZV HAO  HAO  H 0 1 N N N -0.499 -0.117 -0.516 -2.953 -0.057 -2.761 HAO  ZZV 44 
ZZV HAOA HAOA H 0 0 N N N 0.005  -1.866 -0.511 -3.271 1.640  -2.326 HAOA ZZV 45 
ZZV HAP  HAP  H 0 1 N N N -2.415 -1.470 1.139  -0.355 -0.600 -2.427 HAP  ZZV 46 
ZZV H18  H18  H 0 1 N N N -2.036 0.247  1.324  -0.931 -1.120 -0.817 H18  ZZV 47 
# 
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 
ZZV CAA NBA  SING N N 1  
ZZV CAA HAA  SING N N 2  
ZZV CAA HAAA SING N N 3  
ZZV CAA HAAB SING N N 4  
ZZV CAB SBC  SING N N 5  
ZZV CAB HAB  SING N N 6  
ZZV CAB HABA SING N N 7  
ZZV CAB HABB SING N N 8  
ZZV OAC CAR  DOUB N N 9  
ZZV OAD SBC  DOUB N N 10 
ZZV OAE SBC  DOUB N N 11 
ZZV OAF CAU  SING N N 12 
ZZV OAF HOAF SING N N 13 
ZZV FAG CAS  SING N N 14 
ZZV CAH CAI  DOUB Y N 15 
ZZV CAH CAN  SING Y N 16 
ZZV CAH HAH  SING N N 17 
ZZV CAI NAQ  SING Y N 18 
ZZV CAI HAI  SING N N 19 
ZZV CAJ CAL  DOUB Y N 20 
ZZV CAJ CAS  SING Y N 21 
ZZV CAJ HAJ  SING N N 22 
ZZV CAK CAM  SING Y N 23 
ZZV CAK CAS  DOUB Y N 24 
ZZV CAK HAK  SING N N 25 
ZZV CAL CAT  SING Y N 26 
ZZV CAL HAL  SING N N 27 
ZZV CAM CAT  DOUB Y N 28 
ZZV CAM HAM  SING N N 29 
ZZV CAN CAY  DOUB Y N 30 
ZZV CAN HAN  SING N N 31 
ZZV CAO CAT  SING N N 32 
ZZV CAO NBB  SING N N 33 
ZZV CAO HAO  SING N N 34 
ZZV CAO HAOA SING N N 35 
ZZV CAP CAV  SING N N 36 
ZZV CAP NBB  SING N N 37 
ZZV CAP HAP  SING N N 38 
ZZV NAQ CAZ  DOUB Y N 39 
ZZV CAR CAW  SING N N 40 
ZZV CAR NBB  SING N N 41 
ZZV CAU CAW  DOUB Y N 42 
ZZV CAU CAZ  SING Y N 43 
ZZV CAV CAW  SING Y N 44 
ZZV CAV CAX  DOUB Y N 45 
ZZV CAX CAY  SING Y N 46 
ZZV CAX NBA  SING N N 47 
ZZV CAY CAZ  SING Y N 48 
ZZV NBA SBC  SING N N 49 
ZZV CAP H18  SING N N 50 
# 
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 
ZZV SMILES           ACDLabs              12.01 "O=S(=O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F)cc4)C)C"                                                                                    
ZZV SMILES_CANONICAL CACTVS               3.370 "CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O"                                                                                
ZZV SMILES           CACTVS               3.370 "CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O"                                                                                
ZZV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C"                                                                                
ZZV SMILES           "OpenEye OEToolkits" 1.7.0 "CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C"                                                                                    
ZZV InChI            InChI                1.03  "InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3" 
ZZV InChIKey         InChI                1.03  RJWBOLLTMJMYNV-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 
ZZV "SYSTEMATIC NAME" ACDLabs              12.01 "N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide" 
ZZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZV "Create component"     2010-10-04 RCSB 
ZZV "Modify aromatic_flag" 2011-06-04 RCSB 
ZZV "Modify descriptor"    2011-06-04 RCSB 
# 
