data_TJ2
# 
_chem_comp.id                                    TJ2 
_chem_comp.name                                  "3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Cl2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-08-24 
_chem_comp.pdbx_modified_date                    2012-09-07 
_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                        476.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TJ2 
_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        3TJ2 
_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 
TJ2 C    C    C  0 1 N N N 13.431 2.827  3.857  2.729  0.528  0.103  C    TJ2 1  
TJ2 N    N    N  0 1 N N N 14.664 3.978  5.648  0.934  1.730  1.210  N    TJ2 2  
TJ2 O    O    O  0 1 N N N 14.526 2.678  3.296  2.773  1.291  -0.839 O    TJ2 3  
TJ2 CA   CA   C  0 1 N N S 13.321 3.625  5.164  1.462  0.397  0.908  CA   TJ2 4  
TJ2 CAA  CAA  C  0 1 N N N 10.668 1.372  1.845  5.538  1.451  -0.079 CAA  TJ2 5  
TJ2 CAB  CAB  C  0 1 N N N 12.462 2.855  0.997  4.881  -0.265 -1.772 CAB  TJ2 6  
TJ2 CAC  CAC  C  0 1 N N N 13.056 0.587  1.945  6.137  -0.948 0.276  CAC  TJ2 7  
TJ2 OAD  OAD  O  0 1 N N N 14.845 2.243  7.061  1.046  3.921  0.882  OAD  TJ2 8  
TJ2 OAE  OAE  O  0 1 N N N 10.011 4.603  7.383  -0.554 2.411  -0.658 OAE  TJ2 9  
TJ2 OAG  OAG  O  0 1 N N N 12.062 4.542  7.964  0.020  1.724  -2.692 OAG  TJ2 10 
TJ2 CLAH CLAH CL 0 0 N N N 15.078 10.560 7.370  -5.411 1.564  -0.739 CLAH TJ2 11 
TJ2 CLAI CLAI CL 0 0 N N N 11.493 9.143  0.859  -1.591 -5.911 0.089  CLAI TJ2 12 
TJ2 CAJ  CAJ  C  0 1 N N N 15.305 3.245  6.544  1.459  2.815  0.607  CAJ  TJ2 13 
TJ2 CAK  CAK  C  0 1 Y N N 15.526 8.842  5.372  -3.312 0.507  0.607  CAK  TJ2 14 
TJ2 CAL  CAL  C  0 1 Y N N 14.836 7.901  7.490  -3.275 2.881  0.279  CAL  TJ2 15 
TJ2 CAM  CAM  C  0 1 Y N N 12.826 6.897  1.670  0.040  -3.997 1.095  CAM  TJ2 16 
TJ2 CAN  CAN  C  0 1 Y N N 15.602 7.566  4.836  -2.104 0.581  1.274  CAN  TJ2 17 
TJ2 CAO  CAO  C  0 1 Y N N 14.901 6.624  6.952  -2.064 2.952  0.941  CAO  TJ2 18 
TJ2 CAP  CAP  C  0 1 Y N N 13.119 5.861  2.571  0.563  -2.739 1.167  CAP  TJ2 19 
TJ2 CAQ  CAQ  C  0 1 Y N N 11.172 7.777  3.202  -1.404 -3.341 -0.713 CAQ  TJ2 20 
TJ2 CAR  CAR  C  0 1 N N N 15.365 5.077  4.966  -0.163 1.883  2.169  CAR  TJ2 21 
TJ2 NAS  NAS  N  0 1 N N N 12.258 2.455  3.336  3.812  -0.206 0.427  NAS  TJ2 22 
TJ2 NAT  NAT  N  0 1 Y N N 10.923 6.453  5.288  -1.137 -0.905 -1.376 NAT  TJ2 23 
TJ2 CAU  CAU  C  0 1 N N N 11.180 4.781  7.135  -0.295 1.485  -1.403 CAU  TJ2 24 
TJ2 CAW  CAW  C  0 1 Y N N 15.140 8.992  6.692  -3.897 1.657  0.106  CAW  TJ2 25 
TJ2 CAX  CAX  C  0 1 Y N N 11.854 7.851  1.978  -0.942 -4.302 0.159  CAX  TJ2 26 
TJ2 CAY  CAY  C  0 1 Y N N 15.285 6.457  5.622  -1.480 1.803  1.441  CAY  TJ2 27 
TJ2 CAZ  CAZ  C  0 1 Y N N 11.503 5.385  5.784  -0.325 0.106  -0.898 CAZ  TJ2 28 
TJ2 CBA  CBA  C  0 1 Y N N 12.457 4.910  4.900  0.442  -0.379 0.115  CBA  TJ2 29 
TJ2 CBB  CBB  C  0 1 Y N N 11.454 6.739  4.104  -0.886 -2.051 -0.659 CBB  TJ2 30 
TJ2 CBC  CBC  C  0 1 Y N N 12.434 5.780  3.799  0.109  -1.744 0.291  CBC  TJ2 31 
TJ2 CBF  CBF  C  0 1 N N N 12.118 1.795  2.035  5.078  0.006  -0.279 CBF  TJ2 32 
TJ2 HA   HA   H  0 1 N N N 12.832 3.019  5.941  1.675  -0.130 1.838  HA   TJ2 33 
TJ2 HAA  HAA  H  0 1 N N N 10.408 0.606  2.590  4.783  2.131  -0.475 HAA  TJ2 34 
TJ2 HAAA HAAA H  0 0 N N N 10.012 2.245  1.973  5.679  1.644  0.984  HAAA TJ2 35 
TJ2 HAAB HAAB H  0 0 N N N 10.536 0.959  0.834  6.480  1.609  -0.605 HAAB TJ2 36 
TJ2 HAB  HAB  H  0 1 N N N 13.509 3.168  1.125  5.823  -0.108 -2.298 HAB  TJ2 37 
TJ2 HABA HABA H  0 0 N N N 12.325 2.438  -0.012 4.553  -1.295 -1.914 HABA TJ2 38 
TJ2 HABB HABB H  0 0 N N N 11.801 3.724  1.128  4.126  0.415  -2.168 HABB TJ2 39 
TJ2 HAC  HAC  H  0 1 N N N 14.096 0.918  2.085  6.278  -0.755 1.340  HAC  TJ2 40 
TJ2 HACA HACA H  0 0 N N N 12.794 -0.140 2.728  5.810  -1.978 0.134  HACA TJ2 41 
TJ2 HACB HACB H  0 0 N N N 12.952 0.115  0.957  7.080  -0.791 -0.249 HACB TJ2 42 
TJ2 HOAG HOAG H  0 0 N N N 11.666 4.218  8.764  0.027  2.648  -2.978 HOAG TJ2 43 
TJ2 HAJ  HAJ  H  0 1 N N N 16.298 3.555  6.835  2.248  2.699  -0.122 HAJ  TJ2 44 
TJ2 HAK  HAK  H  0 1 N N N 15.764 9.705  4.769  -3.798 -0.448 0.473  HAK  TJ2 45 
TJ2 HAL  HAL  H  0 1 N N N 14.551 8.043  8.522  -3.731 3.778  -0.112 HAL  TJ2 46 
TJ2 HAM  HAM  H  0 1 N N N 13.357 6.957  0.731  0.394  -4.763 1.768  HAM  TJ2 47 
TJ2 HAN  HAN  H  0 1 N N N 15.907 7.430  3.809  -1.648 -0.316 1.666  HAN  TJ2 48 
TJ2 HAO  HAO  H  0 1 N N N 14.656 5.765  7.559  -1.574 3.906  1.068  HAO  TJ2 49 
TJ2 HAP  HAP  H  0 1 N N N 13.870 5.126  2.322  1.325  -2.510 1.897  HAP  TJ2 50 
TJ2 HAQ  HAQ  H  0 1 N N N 10.429 8.520  3.451  -2.167 -3.588 -1.437 HAQ  TJ2 51 
TJ2 HAR  HAR  H  0 1 N N N 16.429 4.802  4.919  -0.110 1.088  2.912  HAR  TJ2 52 
TJ2 HARA HARA H  0 0 N N N 14.923 5.169  3.963  -0.079 2.850  2.664  HARA TJ2 53 
TJ2 HNAS HNAS H  0 0 N N N 11.429 2.637  3.864  3.753  -0.874 1.127  HNAS TJ2 54 
TJ2 HNAT HNAT H  0 0 N N N 10.193 6.972  5.733  -1.778 -0.820 -2.099 HNAT TJ2 55 
# 
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 
TJ2 O    C    DOUB N N 1  
TJ2 NAS  C    SING N N 2  
TJ2 C    CA   SING N N 3  
TJ2 CAR  N    SING N N 4  
TJ2 CA   N    SING N N 5  
TJ2 N    CAJ  SING N N 6  
TJ2 CBA  CA   SING N N 7  
TJ2 CA   HA   SING N N 8  
TJ2 CAA  CBF  SING N N 9  
TJ2 CAA  HAA  SING N N 10 
TJ2 CAA  HAAA SING N N 11 
TJ2 CAA  HAAB SING N N 12 
TJ2 CAB  CBF  SING N N 13 
TJ2 CAB  HAB  SING N N 14 
TJ2 CAB  HABA SING N N 15 
TJ2 CAB  HABB SING N N 16 
TJ2 CAC  CBF  SING N N 17 
TJ2 CAC  HAC  SING N N 18 
TJ2 CAC  HACA SING N N 19 
TJ2 CAC  HACB SING N N 20 
TJ2 CAJ  OAD  DOUB N N 21 
TJ2 CAU  OAE  DOUB N N 22 
TJ2 CAU  OAG  SING N N 23 
TJ2 OAG  HOAG SING N N 24 
TJ2 CAW  CLAH SING N N 25 
TJ2 CLAI CAX  SING N N 26 
TJ2 CAJ  HAJ  SING N N 27 
TJ2 CAN  CAK  DOUB Y N 28 
TJ2 CAK  CAW  SING Y N 29 
TJ2 CAK  HAK  SING N N 30 
TJ2 CAW  CAL  DOUB Y N 31 
TJ2 CAO  CAL  SING Y N 32 
TJ2 CAL  HAL  SING N N 33 
TJ2 CAM  CAX  DOUB Y N 34 
TJ2 CAM  CAP  SING Y N 35 
TJ2 CAM  HAM  SING N N 36 
TJ2 CAN  CAY  SING Y N 37 
TJ2 CAN  HAN  SING N N 38 
TJ2 CAY  CAO  DOUB Y N 39 
TJ2 CAO  HAO  SING N N 40 
TJ2 CAP  CBC  DOUB Y N 41 
TJ2 CAP  HAP  SING N N 42 
TJ2 CAX  CAQ  SING Y N 43 
TJ2 CAQ  CBB  DOUB Y N 44 
TJ2 CAQ  HAQ  SING N N 45 
TJ2 CAR  CAY  SING N N 46 
TJ2 CAR  HAR  SING N N 47 
TJ2 CAR  HARA SING N N 48 
TJ2 CBF  NAS  SING N N 49 
TJ2 NAS  HNAS SING N N 50 
TJ2 CBB  NAT  SING Y N 51 
TJ2 NAT  CAZ  SING Y N 52 
TJ2 CAZ  CAU  SING N N 53 
TJ2 CBA  CAZ  DOUB Y N 54 
TJ2 CBC  CBA  SING Y N 55 
TJ2 CBC  CBB  SING Y N 56 
TJ2 NAT  HNAT SING N N 57 
# 
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 
TJ2 SMILES           ACDLabs              12.01 "Clc1ccc(cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C"                                                                                                                      
TJ2 InChI            InChI                1.03  "InChI=1S/C23H23Cl2N3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-6-14(24)7-5-13)18-16-9-8-15(25)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)/t20-/m0/s1" 
TJ2 InChIKey         InChI                1.03  ZAOJHZGIRKVCBH-FQEVSTJZSA-N                                                                                                                                                        
TJ2 SMILES_CANONICAL CACTVS               3.370 "CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O"                                                                                                            
TJ2 SMILES           CACTVS               3.370 "CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O"                                                                                                              
TJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O"                                                                                                               
TJ2 SMILES           "OpenEye OEToolkits" 1.7.2 "CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=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 
TJ2 "SYSTEMATIC NAME" ACDLabs              12.01 "3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid"                        
TJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[(1S)-2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TJ2 "Create component" 2011-08-24 RCSB 
TJ2 "Initial release"  2012-09-07 RCSB 
# 
