data_0SN
# 
_chem_comp.id                                    0SN 
_chem_comp.name                                  "{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-16 
_chem_comp.pdbx_modified_date                    2014-09-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      88N 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        497.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0SN 
_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        4AJP 
_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 
0SN C23  C23  C 0 1 Y N N -0.600 -40.989 29.645 -5.374  -0.361 -1.535 C23  0SN 1  
0SN C27  C27  C 0 1 Y N N -2.026 -42.416 28.400 -5.444  -0.794 0.819  C27  0SN 2  
0SN C24  C24  C 0 1 Y N N -1.704 -40.346 30.174 -6.457  0.489  -1.411 C24  0SN 3  
0SN C26  C26  C 0 1 Y N N -3.130 -41.768 28.921 -6.528  0.056  0.943  C26  0SN 4  
0SN C5   C5   C 0 1 Y N N 9.814  -43.249 22.458 9.581   -1.213 0.889  C5   0SN 5  
0SN C6   C6   C 0 1 Y N N 8.478  -43.105 22.128 8.427   -1.885 0.627  C6   0SN 6  
0SN C8   C8   C 0 1 Y N N 8.039  -45.383 22.768 7.466   0.084  -0.361 C8   0SN 7  
0SN C22  C22  C 0 1 Y N N -0.743 -42.031 28.746 -4.868  -1.003 -0.420 C22  0SN 8  
0SN C25  C25  C 0 1 Y N N -2.986 -40.723 29.815 -7.034  0.698  -0.172 C25  0SN 9  
0SN C4   C4   C 0 1 Y N N 10.280 -44.467 22.951 9.717   0.143  0.532  C4   0SN 10 
0SN C7   C7   C 0 1 Y N N 7.590  -44.162 22.280 7.359   -1.247 0.000  C7   0SN 11 
0SN C9   C9   C 0 1 Y N N 9.377  -45.518 23.097 8.642   0.782  -0.098 C9   0SN 12 
0SN C2   C2   C 0 1 Y N N 11.682 -46.003 23.748 10.642  2.179  0.286  C2   0SN 13 
0SN C12  C12  C 0 1 N N N 5.156  -44.568 22.537 4.987   -1.325 -0.184 C12  0SN 14 
0SN C17  C17  C 0 1 N N N 1.629  -43.763 24.598 0.082   -1.297 -0.326 C17  0SN 15 
0SN C30  C30  C 0 1 N N N -4.422 -41.679 32.259 -9.654  -0.162 0.900  C30  0SN 16 
0SN C33  C33  C 0 1 N N N -6.362 -40.277 31.663 -10.682 1.779  -0.209 C33  0SN 17 
0SN C1   C1   C 0 1 N N N 12.958 -46.622 24.219 11.719  3.228  0.401  C1   0SN 18 
0SN C21  C21  C 0 1 N N N 0.465  -42.747 28.173 -3.688  -1.930 -0.555 C21  0SN 19 
0SN C28  C28  C 0 1 N N N -4.194 -40.028 30.383 -8.213  1.625  -0.036 C28  0SN 20 
0SN C14  C14  C 0 1 N N N 3.816  -44.124 21.997 3.711   -2.106 -0.366 C14  0SN 21 
0SN C19  C19  C 0 1 N N N 1.437  -43.860 26.092 -1.194  -2.079 -0.508 C19  0SN 22 
0SN C20  C20  C 0 1 N N N 0.596  -42.732 26.662 -2.392  -1.137 -0.370 C20  0SN 23 
0SN C15  C15  C 0 1 N N N 2.660  -44.857 22.641 2.513   -1.164 -0.229 C15  0SN 24 
0SN C29  C29  C 0 1 N N N -5.138 -40.987 31.131 -9.509  0.833  -0.222 C29  0SN 25 
0SN N3   N3   N 0 1 Y N N 11.589 -44.762 23.331 10.763  0.976  0.701  N3   0SN 26 
0SN N11  N11  N 0 1 N N N 6.224  -44.006 21.933 6.178   -1.951 -0.264 N11  0SN 27 
0SN N16  N16  N 0 1 N N N 2.550  -44.570 24.069 1.273   -1.924 -0.406 N16  0SN 28 
0SN O13  O13  O 0 1 N N N 5.245  -45.379 23.455 4.943   -0.132 0.033  O13  0SN 29 
0SN O18  O18  O 0 1 N N N 0.959  -42.989 23.920 0.037   -0.105 -0.108 O18  0SN 30 
0SN O31  O31  O 0 1 N N N -4.604 -42.858 32.509 -10.612 -0.109 1.635  O31  0SN 31 
0SN O34  O34  O 0 1 N N N -7.229 -39.859 30.915 -10.501 2.965  -0.066 O34  0SN 32 
0SN O32  O32  O 0 1 N N N -3.614 -40.912 32.915 -8.719  -1.108 1.084  O32  0SN 33 
0SN O35  O35  O 0 1 N N N -6.405 -40.171 32.955 -11.929 1.303  -0.356 O35  0SN 34 
0SN S10  S10  S 0 1 Y N N 10.209 -46.912 23.719 9.110   2.449  -0.416 S10  0SN 35 
0SN H23  H23  H 0 1 N N N 0.390  -40.673 29.938 -4.926  -0.528 -2.503 H23  0SN 36 
0SN H24  H24  H 0 1 N N N -1.564 -39.538 30.877 -6.852  0.991  -2.282 H24  0SN 37 
0SN H27  H27  H 0 1 N N N -2.167 -43.236 27.712 -5.049  -1.296 1.690  H27  0SN 38 
0SN H26  H26  H 0 1 N N N -4.120 -42.083 28.625 -6.978  0.218  1.911  H26  0SN 39 
0SN H5   H5   H 0 1 N N N 10.494 -42.420 22.334 10.398  -1.722 1.379  H5   0SN 40 
0SN H6   H6   H 0 1 N N N 8.121  -42.159 21.748 8.338   -2.924 0.907  H6   0SN 41 
0SN H8   H8   H 0 1 N N N 7.357  -46.212 22.888 6.640   0.581  -0.847 H8   0SN 42 
0SN H211 H211 H 0 0 N N N 1.366  -42.275 28.593 -3.748  -2.709 0.206  H211 0SN 43 
0SN H212 H212 H 0 0 N N N 0.417  -43.798 28.496 -3.696  -2.387 -1.544 H212 0SN 44 
0SN H281 H281 H 0 0 N N N -3.855 -39.251 31.084 -8.205  2.082  0.953  H281 0SN 45 
0SN H282 H282 H 0 0 N N N -4.750 -39.560 29.558 -8.152  2.404  -0.796 H282 0SN 46 
0SN H11  H11  H 0 1 N N N 6.030  -43.412 21.152 6.217   -2.890 -0.504 H11  0SN 47 
0SN H11C H11C H 0 0 N N N 13.770 -45.883 24.156 12.348  3.202  -0.488 H11C 0SN 48 
0SN H12C H12C H 0 0 N N N 12.842 -46.952 25.262 11.259  4.212  0.492  H12C 0SN 49 
0SN H13C H13C H 0 0 N N N 13.201 -47.488 23.586 12.327  3.028  1.283  H13C 0SN 50 
0SN H141 H141 H 0 0 N N N 3.699  -43.047 22.185 3.703   -2.563 -1.356 H141 0SN 51 
0SN H142 H142 H 0 0 N N N 3.793  -44.311 20.913 3.651   -2.885 0.394  H142 0SN 52 
0SN H191 H191 H 0 0 N N N 0.941  -44.815 26.319 -1.202  -2.536 -1.497 H191 0SN 53 
0SN H192 H192 H 0 0 N N N 2.426  -43.837 26.574 -1.255  -2.857 0.253  H192 0SN 54 
0SN H16  H16  H 0 1 N N N 3.205  -45.005 24.687 1.308   -2.877 -0.580 H16  0SN 55 
0SN H29  H29  H 0 1 N N N -5.472 -41.753 30.416 -9.479  0.305  -1.175 H29  0SN 56 
0SN H32  H32  H 0 1 N N N -3.196 -41.410 33.608 -8.855  -1.724 1.816  H32  0SN 57 
0SN H35  H35  H 0 1 N N N -7.204 -39.725 33.210 -12.649 1.948  -0.341 H35  0SN 58 
0SN H201 H201 H 0 0 N N N -0.413 -42.803 26.229 -2.331  -0.358 -1.131 H201 0SN 59 
0SN H202 H202 H 0 0 N N N 1.056  -41.777 26.366 -2.384  -0.680 0.619  H202 0SN 60 
0SN H151 H151 H 0 0 N N N 1.727  -44.551 22.146 2.522   -0.707 0.761  H151 0SN 61 
0SN H152 H152 H 0 0 N N N 2.808  -45.939 22.508 2.574   -0.386 -0.989 H152 0SN 62 
# 
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 
0SN C23 C24  SING Y N 1  
0SN C23 C22  DOUB Y N 2  
0SN C27 C26  DOUB Y N 3  
0SN C27 C22  SING Y N 4  
0SN C24 C25  DOUB Y N 5  
0SN C26 C25  SING Y N 6  
0SN C5  C6   SING Y N 7  
0SN C5  C4   DOUB Y N 8  
0SN C6  C7   DOUB Y N 9  
0SN C8  C7   SING Y N 10 
0SN C8  C9   DOUB Y N 11 
0SN C22 C21  SING N N 12 
0SN C25 C28  SING N N 13 
0SN C4  C9   SING Y N 14 
0SN C4  N3   SING Y N 15 
0SN C7  N11  SING N N 16 
0SN C9  S10  SING Y N 17 
0SN C2  C1   SING N N 18 
0SN C2  N3   DOUB Y N 19 
0SN C2  S10  SING Y N 20 
0SN C12 C14  SING N N 21 
0SN C12 N11  SING N N 22 
0SN C12 O13  DOUB N N 23 
0SN C17 C19  SING N N 24 
0SN C17 N16  SING N N 25 
0SN C17 O18  DOUB N N 26 
0SN C30 C29  SING N N 27 
0SN C30 O31  DOUB N N 28 
0SN C30 O32  SING N N 29 
0SN C33 C29  SING N N 30 
0SN C33 O34  DOUB N N 31 
0SN C33 O35  SING N N 32 
0SN C21 C20  SING N N 33 
0SN C28 C29  SING N N 34 
0SN C14 C15  SING N N 35 
0SN C19 C20  SING N N 36 
0SN C15 N16  SING N N 37 
0SN C23 H23  SING N N 38 
0SN C24 H24  SING N N 39 
0SN C27 H27  SING N N 40 
0SN C26 H26  SING N N 41 
0SN C5  H5   SING N N 42 
0SN C6  H6   SING N N 43 
0SN C8  H8   SING N N 44 
0SN C21 H211 SING N N 45 
0SN C21 H212 SING N N 46 
0SN C28 H281 SING N N 47 
0SN C28 H282 SING N N 48 
0SN N11 H11  SING N N 49 
0SN C1  H11C SING N N 50 
0SN C1  H12C SING N N 51 
0SN C1  H13C SING N N 52 
0SN C14 H141 SING N N 53 
0SN C14 H142 SING N N 54 
0SN C19 H191 SING N N 55 
0SN C19 H192 SING N N 56 
0SN N16 H16  SING N N 57 
0SN C29 H29  SING N N 58 
0SN O32 H32  SING N N 59 
0SN O35 H35  SING N N 60 
0SN C20 H201 SING N N 61 
0SN C20 H202 SING N N 62 
0SN C15 H151 SING N N 63 
0SN C15 H152 SING N N 64 
# 
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 
0SN SMILES           ACDLabs              12.01 "O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C"                                                                                                                                      
0SN InChI            InChI                1.03  "InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)" 
0SN InChIKey         InChI                1.03  SGFJAJFBGVAOFW-UHFFFAOYSA-N                                                                                                                                                                        
0SN SMILES_CANONICAL CACTVS               3.385 "Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1"                                                                                                                                      
0SN SMILES           CACTVS               3.385 "Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1"                                                                                                                                      
0SN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O"                                                                                                                                      
0SN SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)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 
0SN "SYSTEMATIC NAME" ACDLabs              12.01 "{4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid"                                 
0SN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[4-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butyl]phenyl]methyl]propanedioic 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 
0SN "Create component"   2012-02-16 EBI  
0SN "Modify descriptor"  2014-09-05 RCSB 
0SN "Obsolete component" 2014-09-14 RCSB 
# 
