data_AR2
# 
_chem_comp.id                                    AR2 
_chem_comp.name                                  "ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 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                     2000-01-04 
_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                        335.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AR2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DOJ 
_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 
AR2 N    N    N 0 1 N N N 11.944 24.243 -3.224 2.828  1.288  -2.694 N    AR2 1  
AR2 CA   CA   C 0 1 N N S 11.207 23.172 -2.574 1.733  0.777  -1.859 CA   AR2 2  
AR2 CB   CB   C 0 1 N N N 11.777 21.817 -2.993 0.870  -0.181 -2.680 CB   AR2 3  
AR2 CG   CG   C 0 1 N N N 11.309 21.411 -4.376 0.289  0.560  -3.886 CG   AR2 4  
AR2 CD   CD   C 0 1 N N N 12.130 20.282 -4.972 -0.574 -0.399 -4.707 CD   AR2 5  
AR2 NE   NE   N 0 1 N N N 11.460 19.738 -6.148 -1.130 0.311  -5.861 NE   AR2 6  
AR2 CZ   CZ   C 0 1 N N N 11.787 18.598 -6.745 -1.944 -0.351 -6.749 CZ   AR2 7  
AR2 NH1  NH1  N 0 1 N N N 12.789 17.860 -6.282 -2.220 -1.611 -6.565 NH1  AR2 8  
AR2 NH2  NH2  N 0 1 N N N 11.101 18.194 -7.801 -2.466 0.315  -7.832 NH2  AR2 9  
AR2 N5   N5   N 0 1 Y N N 11.087 25.690 -0.183 0.404  0.563  0.895  N5   AR2 10 
AR2 S5   S5   S 0 1 Y N N 8.790  24.643 -0.610 2.015  -0.770 2.141  S5   AR2 11 
AR2 C5   C5   C 0 1 Y N N 10.486 24.540 -0.615 1.565  0.015  0.600  C5   AR2 12 
AR2 C61  C61  C 0 1 Y N N 10.215 26.672 0.157  -0.162 0.452  2.098  C61  AR2 13 
AR2 C62  C62  C 0 1 Y N N 8.844  26.286 -0.011 0.572  -0.289 3.060  C62  AR2 14 
AR2 C63  C63  C 0 1 Y N N 7.824  27.173 0.294  0.125  -0.487 4.342  C63  AR2 15 
AR2 C64  C64  C 0 1 Y N N 8.125  28.442 0.764  -1.100 0.057  4.730  C64  AR2 16 
AR2 C65  C65  C 0 1 Y N N 9.452  28.843 0.936  -1.844 0.795  3.797  C65  AR2 17 
AR2 C66  C66  C 0 1 Y N N 10.490 27.955 0.630  -1.404 0.991  2.532  C66  AR2 18 
AR2 C1   C1   C 0 1 N N N 7.099  29.295 1.123  -1.605 -0.139 6.102  C1   AR2 19 
AR2 O1   O1   O 0 1 N N N 7.343  30.235 1.909  -0.954 -0.779 6.903  O1   AR2 20 
AR2 O2   O2   O 0 1 N N N 5.942  29.048 0.723  -2.789 0.390  6.467  O2   AR2 21 
AR2 O    O    O 0 1 N N N 10.546 22.229 -0.473 3.376  -0.514 -0.764 O    AR2 22 
AR2 C    C    C 0 1 N N N 11.251 23.308 -1.071 2.306  0.047  -0.671 C    AR2 23 
AR2 H    H    H 0 1 N N N 11.563 25.147 -2.944 2.404  1.676  -3.523 H    AR2 24 
AR2 HN2  HN2  H 0 1 N N N 11.963 24.133 -4.237 3.365  0.487  -2.990 HN2  AR2 25 
AR2 HA   HA   H 0 1 N N N 10.141 23.241 -2.895 1.121  1.610  -1.512 HA   AR2 26 
AR2 HB1  1HB  H 0 1 N N N 12.889 21.805 -2.921 1.482  -1.014 -3.027 HB1  AR2 27 
AR2 HB2  2HB  H 0 1 N N N 11.545 21.029 -2.239 0.057  -0.560 -2.060 HB2  AR2 28 
AR2 HG1  1HG  H 0 1 N N N 10.224 21.153 -4.369 -0.322 1.393  -3.539 HG1  AR2 29 
AR2 HG2  2HG  H 0 1 N N N 11.283 22.289 -5.061 1.101  0.939  -4.505 HG2  AR2 30 
AR2 HD1  1HD  H 0 1 N N N 13.174 20.600 -5.197 0.037  -1.232 -5.054 HD1  AR2 31 
AR2 HD2  2HD  H 0 1 N N N 12.358 19.491 -4.219 -1.386 -0.778 -4.087 HD2  AR2 32 
AR2 HE   HE   H 0 1 N N N 11.484 20.463 -6.864 -0.925 1.249  -5.999 HE   AR2 33 
AR2 HH11 1HH1 H 0 0 N N N 12.682 16.909 -6.637 -2.794 -2.079 -7.191 HH11 AR2 34 
AR2 HH21 1HH2 H 0 0 N N N 11.352 17.318 -8.259 -3.041 -0.152 -8.459 HH21 AR2 35 
AR2 HH22 2HH2 H 0 0 N N N 11.107 18.939 -8.497 -2.261 1.253  -7.970 HH22 AR2 36 
AR2 H63  H63  H 0 1 N N N 6.772  26.868 0.162  0.714  -1.058 5.044  H63  AR2 37 
AR2 H65  H65  H 0 1 N N N 9.678  29.855 1.311  -2.793 1.218  4.095  H65  AR2 38 
AR2 H66  H66  H 0 1 N N N 11.538 28.270 0.763  -2.005 1.564  1.842  H66  AR2 39 
AR2 HO21 1HO2 H 0 0 N N N 5.236  29.634 0.969  -3.120 0.261  7.366  HO21 AR2 40 
# 
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 
AR2 N   CA   SING N N 1  
AR2 N   H    SING N N 2  
AR2 N   HN2  SING N N 3  
AR2 CA  CB   SING N N 4  
AR2 CA  C    SING N N 5  
AR2 CA  HA   SING N N 6  
AR2 CB  CG   SING N N 7  
AR2 CB  HB1  SING N N 8  
AR2 CB  HB2  SING N N 9  
AR2 CG  CD   SING N N 10 
AR2 CG  HG1  SING N N 11 
AR2 CG  HG2  SING N N 12 
AR2 CD  NE   SING N N 13 
AR2 CD  HD1  SING N N 14 
AR2 CD  HD2  SING N N 15 
AR2 NE  CZ   SING N N 16 
AR2 NE  HE   SING N N 17 
AR2 CZ  NH1  DOUB N N 18 
AR2 CZ  NH2  SING N N 19 
AR2 NH1 HH11 SING N N 20 
AR2 NH2 HH21 SING N N 21 
AR2 NH2 HH22 SING N N 22 
AR2 N5  C5   DOUB Y N 23 
AR2 N5  C61  SING Y N 24 
AR2 S5  C5   SING Y N 25 
AR2 S5  C62  SING Y N 26 
AR2 C5  C    SING N N 27 
AR2 C61 C62  DOUB Y N 28 
AR2 C61 C66  SING Y N 29 
AR2 C62 C63  SING Y N 30 
AR2 C63 C64  DOUB Y N 31 
AR2 C63 H63  SING N N 32 
AR2 C64 C65  SING Y N 33 
AR2 C64 C1   SING N N 34 
AR2 C65 C66  DOUB Y N 35 
AR2 C65 H65  SING N N 36 
AR2 C66 H66  SING N N 37 
AR2 C1  O1   DOUB N N 38 
AR2 C1  O2   SING N N 39 
AR2 O2  HO21 SING N N 40 
AR2 O   C    DOUB N N 41 
# 
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 
AR2 SMILES           ACDLabs              10.04 O=C(O)c1ccc2nc(sc2c1)C(=O)C(N)CCCNC(=[N@H])N                                                                                                                          
AR2 InChI            InChI                1.02b InChI=1/C14H17N5O3S/c15-8(2-1-5-18-14(16)17)11(20)12-19-9-4-3-7(13(21)22)6-10(9)23-12/h3-4,6,8H,1-2,5,15H2,(H,21,22)(H4,16,17,18)/t8-/m0/s1/f/h16,18,21H,17H2/b16-14+ 
AR2 InChIKey         InChI                1.02b FNGTVLJWXRDWAE-OSYVTGLZDH                                                                                                                                             
AR2 SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O                                                                                                                         
AR2 SMILES           CACTVS               3.341 N[CH](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O                                                                                                                           
AR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1C(=O)O)sc(n2)C(=O)[C@H](CCCNC(=N)N)N                                                                                                                        
AR2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1C(=O)O)sc(n2)C(=O)C(CCCNC(=N)N)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 
AR2 "SYSTEMATIC NAME" ACDLabs              10.04 "2-L-arginyl-1,3-benzothiazole-6-carboxylic acid"                                  
AR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2S)-2-amino-5-carbamimidamido-pentanoyl]-1,3-benzothiazole-6-carboxylic acid" 
# 
