data_RXB
# 
_chem_comp.id                                    RXB 
_chem_comp.name                                  "(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        366.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RXB 
_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        3DEI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
RXB OAE  OAE  O 0 1 N N N -51.473 12.646 -19.344 -5.798 -0.482 -0.772 OAE  RXB 1  
RXB CAW  CAW  C 0 1 N N N -50.328 13.154 -19.661 -4.771 -0.120 -0.233 CAW  RXB 2  
RXB NAP  NAP  N 0 1 N N N -49.235 13.018 -18.839 -4.840 0.561  0.922  NAP  RXB 3  
RXB CAV  CAV  C 0 1 N N N -47.997 13.538 -19.121 -3.750 0.994  1.578  CAV  RXB 4  
RXB OAD  OAD  O 0 1 N N N -47.016 13.387 -18.343 -3.875 1.605  2.619  OAD  RXB 5  
RXB CAY  CAY  C 0 1 Y N N -50.145 13.872 -20.851 -3.475 -0.444 -0.858 CAY  RXB 6  
RXB CAZ  CAZ  C 0 1 Y N N -48.868 14.425 -21.176 -2.281 -0.023 -0.231 CAZ  RXB 7  
RXB CAX  CAX  C 0 1 N N N -47.778 14.246 -20.281 -2.383 0.726  1.032  CAX  RXB 8  
RXB OAF  OAF  O 0 1 N N N -46.590 14.684 -20.433 -1.390 1.111  1.614  OAF  RXB 9  
RXB CAN  CAN  C 0 1 Y N N -51.268 14.009 -21.671 -3.407 -1.153 -2.049 CAN  RXB 10 
RXB CAJ  CAJ  C 0 1 Y N N -51.103 14.723 -22.834 -2.174 -1.444 -2.614 CAJ  RXB 11 
RXB CAM  CAM  C 0 1 Y N N -49.855 15.270 -23.184 -1.004 -1.036 -2.006 CAM  RXB 12 
RXB CAU  CAU  C 0 1 Y N N -48.714 15.143 -22.382 -1.044 -0.322 -0.810 CAU  RXB 13 
RXB NAO  NAO  N 0 1 N N N -47.513 15.702 -22.800 0.134  0.090  -0.199 NAO  RXB 14 
RXB CAS  CAS  C 0 1 N N N -46.438 14.905 -23.010 1.234  -0.687 -0.263 CAS  RXB 15 
RXB OAC  OAC  O 0 1 N N N -46.377 13.782 -22.497 1.220  -1.704 -0.924 OAC  RXB 16 
RXB CBA  CBA  C 0 1 N N S -45.188 15.274 -23.796 2.480  -0.292 0.486  CBA  RXB 17 
RXB OAQ  OAQ  O 0 1 N N N -45.451 16.175 -24.904 3.476  -1.341 0.356  OAQ  RXB 18 
RXB CAR  CAR  C 0 1 N N N -44.681 17.423 -25.242 3.468  -2.308 1.286  CAR  RXB 19 
RXB OAB  OAB  O 0 1 N N N -44.768 17.827 -26.421 2.657  -2.280 2.181  OAB  RXB 20 
RXB CAA  CAA  C 0 1 N N N -43.846 18.247 -24.269 4.473  -3.430 1.216  CAA  RXB 21 
RXB CAT  CAT  C 0 1 Y N N -44.130 15.523 -22.735 3.024  0.991  -0.085 CAT  RXB 22 
RXB CAL  CAL  C 0 1 Y N N -42.744 15.529 -23.035 2.776  2.192  0.553  CAL  RXB 23 
RXB CAI  CAI  C 0 1 Y N N -41.766 15.709 -22.030 3.275  3.370  0.029  CAI  RXB 24 
RXB CAG  CAG  C 0 1 Y N N -42.189 15.849 -20.699 4.023  3.347  -1.133 CAG  RXB 25 
RXB CAH  CAH  C 0 1 Y N N -43.564 15.819 -20.388 4.273  2.146  -1.771 CAH  RXB 26 
RXB CAK  CAK  C 0 1 Y N N -44.522 15.661 -21.390 3.777  0.968  -1.244 CAK  RXB 27 
RXB HNAP HNAP H 0 0 N N N -49.349 12.510 -17.985 -5.714 0.748  1.299  HNAP RXB 28 
RXB HAN  HAN  H 0 1 N N N -52.220 13.575 -21.404 -4.315 -1.479 -2.535 HAN  RXB 29 
RXB HAJ  HAJ  H 0 1 N N N -51.948 14.867 -23.492 -2.129 -1.996 -3.540 HAJ  RXB 30 
RXB HAM  HAM  H 0 1 N N N -49.773 15.813 -24.114 -0.053 -1.271 -2.460 HAM  RXB 31 
RXB HNAO HNAO H 0 0 N N N -47.442 16.689 -22.945 0.166  0.936  0.275  HNAO RXB 32 
RXB HBA  HBA  H 0 1 N N N -44.751 14.499 -24.442 2.241  -0.148 1.540  HBA  RXB 33 
RXB HAA  HAA  H 0 1 N N N -42.858 18.446 -24.710 5.367  -3.152 1.773  HAA  RXB 34 
RXB HAAA HAAA H 0 0 N N N -44.355 19.201 -24.066 4.040  -4.332 1.648  HAAA RXB 35 
RXB HAAB HAAB H 0 0 N N N -43.722 17.689 -23.329 4.737  -3.616 0.175  HAAB RXB 36 
RXB HAL  HAL  H 0 1 N N N -42.427 15.392 -24.058 2.192  2.210  1.461  HAL  RXB 37 
RXB HAI  HAI  H 0 1 N N N -40.716 15.738 -22.281 3.081  4.308  0.527  HAI  RXB 38 
RXB HAG  HAG  H 0 1 N N N -41.461 15.980 -19.912 4.413  4.267  -1.543 HAG  RXB 39 
RXB HAH  HAH  H 0 1 N N N -43.880 15.920 -19.360 4.857  2.128  -2.679 HAH  RXB 40 
RXB HAK  HAK  H 0 1 N N N -45.571 15.644 -21.132 3.975  0.029  -1.741 HAK  RXB 41 
# 
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 
RXB OAE CAW  DOUB N N 1  
RXB CAW NAP  SING N N 2  
RXB CAW CAY  SING N N 3  
RXB NAP CAV  SING N N 4  
RXB CAV OAD  DOUB N N 5  
RXB CAV CAX  SING N N 6  
RXB CAY CAZ  DOUB N N 7  
RXB CAY CAN  SING Y N 8  
RXB CAZ CAX  SING Y N 9  
RXB CAZ CAU  SING N N 10 
RXB CAX OAF  DOUB Y N 11 
RXB CAN CAJ  DOUB N N 12 
RXB CAJ CAM  SING Y N 13 
RXB CAM CAU  DOUB N N 14 
RXB CAU NAO  SING Y N 15 
RXB NAO CAS  SING N N 16 
RXB CAS OAC  DOUB Y N 17 
RXB CAS CBA  SING N N 18 
RXB CBA OAQ  SING N N 19 
RXB CBA CAT  SING N N 20 
RXB OAQ CAR  SING N N 21 
RXB CAR OAB  DOUB N N 22 
RXB CAR CAA  SING N N 23 
RXB CAT CAL  DOUB N N 24 
RXB CAT CAK  SING N N 25 
RXB CAL CAI  SING N N 26 
RXB CAI CAG  DOUB N N 27 
RXB CAG CAH  SING N N 28 
RXB CAH CAK  DOUB N N 29 
RXB NAP HNAP SING N N 30 
RXB CAN HAN  SING N N 31 
RXB CAJ HAJ  SING N N 32 
RXB CAM HAM  SING Y N 33 
RXB NAO HNAO SING Y N 34 
RXB CBA HBA  SING Y N 35 
RXB CAA HAA  SING N N 36 
RXB CAA HAAA SING Y N 37 
RXB CAA HAAB SING N N 38 
RXB CAL HAL  SING Y N 39 
RXB CAI HAI  SING N N 40 
RXB CAG HAG  SING Y N 41 
RXB CAH HAH  SING N N 42 
RXB CAK HAK  SING N N 43 
# 
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 
RXB SMILES           ACDLabs              10.04 O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C                                                                                                             
RXB InChI            InChI                1.02b InChI=1/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1/f/h20-21H 
RXB InChIKey         InChI                1.02b NKBDSMREMMRFSI-LJIULOGHDU                                                                                                                                    
RXB SMILES_CANONICAL CACTVS               3.341 CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3                                                                                                       
RXB SMILES           CACTVS               3.341 CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3                                                                                                        
RXB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O                                                                                                        
RXB SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O                                                                                                             
# 
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 
RXB "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate" 
RXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] ethanoate"                
# 
