data_1A8
# 
_chem_comp.id                                    1A8 
_chem_comp.name                                  "N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-15 
_chem_comp.pdbx_modified_date                    2013-03-29 
_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                        423.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1A8 
_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        4HXM 
_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 
1A8 CAA CAA C 0 1 N N N 2.668  -8.540  4.012  -4.569 5.941  -0.533 CAA 1A8 1  
1A8 CAM CAM C 0 1 N N N 2.150  -7.497  3.081  -3.879 4.716  0.071  CAM 1A8 2  
1A8 CAN CAN C 0 1 N N N 2.618  -7.797  1.702  -2.656 4.352  -0.774 CAN 1A8 3  
1A8 CAT CAT C 0 1 N N N 4.070  -7.500  1.565  -1.976 3.146  -0.179 CAT 1A8 4  
1A8 OAB OAB O 0 1 N N N 4.618  -6.700  2.307  -2.425 2.629  0.822  OAB 1A8 5  
1A8 NAO NAO N 0 1 N N N 4.760  -8.176  0.526  -0.869 2.642  -0.759 NAO 1A8 6  
1A8 CAU CAU C 0 1 Y N N 6.141  -8.070  0.178  -0.182 1.583  -0.154 CAU 1A8 7  
1A8 CAJ CAJ C 0 1 Y N N 6.591  -8.916  -0.822 -0.886 0.598  0.525  CAJ 1A8 8  
1A8 CAK CAK C 0 1 Y N N 7.009  -7.170  0.774  1.200  1.516  -0.240 CAK 1A8 9  
1A8 CAW CAW C 0 1 Y N N 8.325  -7.148  0.364  1.884  0.460  0.363  CAW 1A8 10 
1A8 CAX CAX C 0 1 N N N 9.288  -6.203  0.966  3.359  0.386  0.275  CAX 1A8 11 
1A8 CAI CAI C 0 1 N N N 9.016  -5.206  1.976  4.039  -0.618 0.845  CAI 1A8 12 
1A8 SAS SAS S 0 1 N N N 10.458 -4.367  2.293  5.744  -0.294 0.483  SAS 1A8 13 
1A8 CAZ CAZ C 0 1 N N N 11.390 -5.198  1.186  5.415  1.194  -0.424 CAZ 1A8 14 
1A8 OAC OAC O 0 1 N N N 12.576 -5.046  0.938  6.225  1.927  -0.962 OAC 1A8 15 
1A8 NAQ NAQ N 0 1 N N N 10.629 -6.114  0.597  4.078  1.336  -0.397 NAQ 1A8 16 
1A8 CAL CAL C 0 1 Y N N 8.784  -7.988  -0.630 1.174  -0.524 1.050  CAL 1A8 17 
1A8 CAV CAV C 0 1 Y N N 7.916  -8.880  -1.222 -0.209 -0.454 1.127  CAV 1A8 18 
1A8 NAP NAP N 0 1 N N N 8.372  -9.706  -2.283 -0.921 -1.443 1.810  NAP 1A8 19 
1A8 SBA SBA S 0 1 N N N 7.724  -9.350  -3.754 -2.287 -2.094 1.137  SBA 1A8 20 
1A8 OAD OAD O 0 1 N N N 6.421  -9.975  -3.792 -2.752 -3.081 2.047  OAD 1A8 21 
1A8 OAE OAE O 0 1 N N N 8.406  -10.056 -4.823 -3.082 -0.998 0.705  OAE 1A8 22 
1A8 CAY CAY C 0 1 Y N N 7.514  -7.618  -4.169 -1.792 -2.954 -0.319 CAY 1A8 23 
1A8 SAR SAR S 0 1 Y N N 6.707  -6.509  -3.288 -1.697 -2.251 -1.929 SAR 1A8 24 
1A8 CAG CAG C 0 1 Y N N 6.830  -5.171  -4.203 -1.157 -3.785 -2.599 CAG 1A8 25 
1A8 CAF CAF C 0 1 Y N N 7.557  -5.498  -5.379 -1.082 -4.696 -1.628 CAF 1A8 26 
1A8 CAH CAH C 0 1 Y N N 7.958  -6.950  -5.371 -1.427 -4.236 -0.369 CAH 1A8 27 
1A8 H1  H1  H 0 1 N N N 2.325  -8.323  5.034  -5.440 6.200  0.068  H1  1A8 28 
1A8 H2  H2  H 0 1 N N N 2.294  -9.527  3.702  -3.874 6.780  -0.547 H2  1A8 29 
1A8 H3  H3  H 0 1 N N N 3.768  -8.540  3.987  -4.885 5.714  -1.552 H3  1A8 30 
1A8 H4  H4  H 0 1 N N N 2.524  -6.510  3.390  -3.563 4.943  1.089  H4  1A8 31 
1A8 H5  H5  H 0 1 N N N 1.050  -7.496  3.104  -4.574 3.877  0.084  H5  1A8 32 
1A8 H6  H6  H 0 1 N N N 2.054  -7.180  0.987  -2.972 4.126  -1.792 H6  1A8 33 
1A8 H7  H7  H 0 1 N N N 2.445  -8.861  1.485  -1.961 5.191  -0.787 H7  1A8 34 
1A8 H8  H8  H 0 1 N N N 4.213  -8.802  -0.030 -0.548 3.013  -1.596 H8  1A8 35 
1A8 H9  H9  H 0 1 N N N 5.906  -9.606  -1.291 -1.963 0.651  0.587  H9  1A8 36 
1A8 H10 H10 H 0 1 N N N 6.661  -6.498  1.545  1.747  2.280  -0.773 H10 1A8 37 
1A8 H11 H11 H 0 1 N N N 8.061  -5.026  2.447  3.635  -1.448 1.405  H11 1A8 38 
1A8 H12 H12 H 0 1 N N N 9.817  -7.947  -0.942 1.701  -1.343 1.518  H12 1A8 39 
1A8 H13 H13 H 0 1 N N N 8.142  -10.654 -2.062 -0.615 -1.749 2.678  H13 1A8 40 
1A8 H14 H14 H 0 1 N N N 6.428  -4.199  -3.959 -0.923 -3.962 -3.639 H14 1A8 41 
1A8 H15 H15 H 0 1 N N N 7.790  -4.801  -6.170 -0.767 -5.713 -1.808 H15 1A8 42 
1A8 H16 H16 H 0 1 N N N 8.509  -7.432  -6.165 -1.409 -4.869 0.506  H16 1A8 43 
1A8 H17 H17 H 0 1 N N N 11.010 -6.726  -0.096 3.641  2.084  -0.833 H17 1A8 44 
# 
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 
1A8 CAF CAH SING Y N 1  
1A8 CAF CAG DOUB Y N 2  
1A8 CAH CAY DOUB Y N 3  
1A8 OAE SBA DOUB N N 4  
1A8 CAG SAR SING Y N 5  
1A8 CAY SBA SING N N 6  
1A8 CAY SAR SING Y N 7  
1A8 OAD SBA DOUB N N 8  
1A8 SBA NAP SING N N 9  
1A8 NAP CAV SING N N 10 
1A8 CAV CAJ DOUB Y N 11 
1A8 CAV CAL SING Y N 12 
1A8 CAJ CAU SING Y N 13 
1A8 CAL CAW DOUB Y N 14 
1A8 CAU NAO SING N N 15 
1A8 CAU CAK DOUB Y N 16 
1A8 CAW CAK SING Y N 17 
1A8 CAW CAX SING N N 18 
1A8 NAO CAT SING N N 19 
1A8 NAQ CAX SING N N 20 
1A8 NAQ CAZ SING N N 21 
1A8 OAC CAZ DOUB N N 22 
1A8 CAX CAI DOUB N N 23 
1A8 CAZ SAS SING N N 24 
1A8 CAT CAN SING N N 25 
1A8 CAT OAB DOUB N N 26 
1A8 CAN CAM SING N N 27 
1A8 CAI SAS SING N N 28 
1A8 CAM CAA SING N N 29 
1A8 CAA H1  SING N N 30 
1A8 CAA H2  SING N N 31 
1A8 CAA H3  SING N N 32 
1A8 CAM H4  SING N N 33 
1A8 CAM H5  SING N N 34 
1A8 CAN H6  SING N N 35 
1A8 CAN H7  SING N N 36 
1A8 NAO H8  SING N N 37 
1A8 CAJ H9  SING N N 38 
1A8 CAK H10 SING N N 39 
1A8 CAI H11 SING N N 40 
1A8 CAL H12 SING N N 41 
1A8 NAP H13 SING N N 42 
1A8 CAG H14 SING N N 43 
1A8 CAF H15 SING N N 44 
1A8 CAH H16 SING N N 45 
1A8 NAQ H17 SING N N 46 
# 
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 
1A8 SMILES           ACDLabs              12.01 "O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC)c2)N3"                                                                                               
1A8 InChI            InChI                1.03  "InChI=1S/C17H17N3O4S3/c1-2-4-15(21)18-12-7-11(14-10-26-17(22)19-14)8-13(9-12)20-27(23,24)16-5-3-6-25-16/h3,5-10,20H,2,4H2,1H3,(H,18,21)(H,19,22)" 
1A8 InChIKey         InChI                1.03  KWWYOIOTRAVAHK-UHFFFAOYSA-N                                                                                                                        
1A8 SMILES_CANONICAL CACTVS               3.370 "CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3"                                                                                             
1A8 SMILES           CACTVS               3.370 "CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3"                                                                                             
1A8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3"                                                                                               
1A8 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3"                                                                                               
# 
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 
1A8 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide" 
1A8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)-5-(thiophen-2-ylsulfonylamino)phenyl]butanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1A8 "Create component" 2012-11-15 RCSB 
1A8 "Initial release"  2013-04-03 RCSB 
# 
