data_1A9
# 
_chem_comp.id                                    1A9 
_chem_comp.name                                  "3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 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                        491.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1A9 
_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        4HXL 
_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 
1A9 CAP CAP C 0 1 N N N 0.210   -6.426  -1.890 6.497  -2.007 -0.370 CAP 1A9 1  
1A9 CAM CAM C 0 1 N N N 1.695   -6.497  -2.035 7.789  -2.677 0.103  CAM 1A9 2  
1A9 CAL CAL C 0 1 N N N 2.202   -7.882  -2.309 8.956  -1.699 -0.050 CAL 1A9 3  
1A9 CAN CAN C 0 1 N N N 1.209   -9.004  -2.215 8.689  -0.451 0.794  CAN 1A9 4  
1A9 CAQ CAQ C 0 1 N N N -0.191  -8.726  -2.677 7.398  0.219  0.321  CAQ 1A9 5  
1A9 CBE CBE C 0 1 N N N -0.519  -7.281  -2.885 6.231  -0.759 0.474  CBE 1A9 6  
1A9 CAR CAR C 0 1 N N N -2.005  -7.049  -2.844 4.939  -0.089 0.001  CAR 1A9 7  
1A9 CAO CAO C 0 1 N N N -2.671  -7.880  -1.808 3.754  -1.019 0.270  CAO 1A9 8  
1A9 CAX CAX C 0 1 N N N -4.109  -7.518  -1.628 2.482  -0.360 -0.196 CAX 1A9 9  
1A9 OAA OAA O 0 1 N N N -4.669  -6.681  -2.327 2.519  0.746  -0.694 OAA 1A9 10 
1A9 NAS NAS N 0 1 N N N -4.795  -8.206  -0.590 1.303  -0.998 -0.060 NAS 1A9 11 
1A9 CAY CAY C 0 1 Y N N -6.164  -8.061  -0.210 0.111  -0.344 -0.390 CAY 1A9 12 
1A9 CAI CAI C 0 1 Y N N -6.576  -8.898  0.806  -0.952 -1.064 -0.918 CAI 1A9 13 
1A9 CAJ CAJ C 0 1 Y N N -7.051  -7.153  -0.775 -0.010 1.022  -0.183 CAJ 1A9 14 
1A9 CBA CBA C 0 1 Y N N -8.358  -7.124  -0.310 -1.198 1.673  -0.511 CBA 1A9 15 
1A9 CBB CBB C 0 1 N N N -9.323  -6.163  -0.892 -1.330 3.131  -0.293 CBB 1A9 16 
1A9 CAH CAH C 0 1 N N N -9.030  -5.164  -1.893 -2.463 3.779  -0.594 CAH 1A9 17 
1A9 SAW SAW S 0 1 N N N -10.459 -4.307  -2.219 -2.164 5.472  -0.163 SAW 1A9 18 
1A9 CBD CBD C 0 1 N N N -11.425 -5.131  -1.139 -0.508 5.182  0.402  CBD 1A9 19 
1A9 OAB OAB O 0 1 N N N -12.620 -4.962  -0.896 0.275  6.001  0.849  OAB 1A9 20 
1A9 NAU NAU N 0 1 N N N -10.671 -6.061  -0.548 -0.302 3.865  0.231  NAU 1A9 21 
1A9 CAK CAK C 0 1 Y N N -8.772  -7.958  0.717  -2.263 0.948  -1.047 CAK 1A9 22 
1A9 CAZ CAZ C 0 1 Y N N -7.875  -8.855  1.274  -2.137 -0.419 -1.247 CAZ 1A9 23 
1A9 NAT NAT N 0 1 N N N -8.237  -9.719  2.350  -3.204 -1.147 -1.779 NAT 1A9 24 
1A9 SBF SBF S 0 1 N N N -7.490  -9.493  3.803  -3.636 -2.596 -1.104 SBF 1A9 25 
1A9 OAC OAC O 0 1 N N N -8.143  -10.226 4.872  -4.759 -3.062 -1.839 OAC 1A9 26 
1A9 OAD OAD O 0 1 N N N -6.099  -9.956  3.651  -2.436 -3.344 -0.959 OAD 1A9 27 
1A9 CBC CBC C 0 1 Y N N -7.429  -7.796  4.297  -4.213 -2.261 0.527  CBC 1A9 28 
1A9 SAV SAV S 0 1 Y N N -6.595  -6.660  3.474  -3.208 -2.223 1.970  SAV 1A9 29 
1A9 CAF CAF C 0 1 Y N N -6.895  -5.364  4.421  -4.604 -1.839 2.968  CAF 1A9 30 
1A9 CAE CAE C 0 1 Y N N -7.719  -5.747  5.515  -5.694 -1.764 2.203  CAE 1A9 31 
1A9 CAG CAG C 0 1 Y N N -8.045  -7.206  5.467  -5.477 -1.992 0.855  CAG 1A9 32 
1A9 H1  H1  H 0 1 N N N -0.106  -5.381  -2.028 6.597  -1.722 -1.417 H1  1A9 33 
1A9 H2  H2  H 0 1 N N N -0.059  -6.760  -0.877 5.666  -2.703 -0.261 H2  1A9 34 
1A9 H3  H3  H 0 1 N N N 2.154   -6.136  -1.103 7.688  -2.961 1.151  H3  1A9 35 
1A9 H4  H4  H 0 1 N N N 1.995   -5.845  -2.868 7.978  -3.566 -0.498 H4  1A9 36 
1A9 H5  H5  H 0 1 N N N 3.006   -8.090  -1.587 9.876  -2.176 0.287  H5  1A9 37 
1A9 H6  H6  H 0 1 N N N 2.614   -7.888  -3.329 9.056  -1.415 -1.097 H6  1A9 38 
1A9 H7  H7  H 0 1 N N N 1.154   -9.309  -1.159 8.589  -0.735 1.841  H7  1A9 39 
1A9 H8  H8  H 0 1 N N N -0.884  -9.127  -1.923 7.208  1.108  0.922  H8  1A9 40 
1A9 H9  H9  H 0 1 N N N -0.166  -6.999  -3.888 6.130  -1.043 1.522  H9  1A9 41 
1A9 H10 H10 H 0 1 N N N -2.193  -5.988  -2.622 4.796  0.847  0.541  H10 1A9 42 
1A9 H11 H11 H 0 1 N N N -2.430  -7.299  -3.827 5.006  0.115  -1.067 H11 1A9 43 
1A9 H12 H12 H 0 1 N N N -2.607  -8.937  -2.107 3.898  -1.955 -0.271 H12 1A9 44 
1A9 H13 H13 H 0 1 N N N -2.148  -7.738  -0.851 3.688  -1.224 1.338  H13 1A9 45 
1A9 H14 H14 H 0 1 N N N -4.258  -8.867  -0.066 1.281  -1.911 0.267  H14 1A9 46 
1A9 H15 H15 H 0 1 N N N -5.875  -9.595  1.241  -0.857 -2.128 -1.075 H15 1A9 47 
1A9 H16 H16 H 0 1 N N N -6.730  -6.484  -1.560 0.816  1.581  0.233  H16 1A9 48 
1A9 H17 H17 H 0 1 N N N -8.069  -4.992  -2.354 -3.366 3.359  -1.012 H17 1A9 49 
1A9 H18 H18 H 0 1 N N N -9.788  -7.909  1.081  -3.184 1.449  -1.302 H18 1A9 50 
1A9 H19 H19 H 0 1 N N N -9.220  -9.612  2.500  -3.692 -0.803 -2.543 H19 1A9 51 
1A9 H20 H20 H 0 1 N N N -6.523  -4.366  4.243  -4.582 -1.687 4.037  H20 1A9 52 
1A9 H21 H21 H 0 1 N N N -8.065  -5.071  6.283  -6.671 -1.538 2.605  H21 1A9 53 
1A9 H22 H22 H 0 1 N N N -8.646  -7.736  6.191  -6.272 -1.957 0.125  H22 1A9 54 
1A9 H23 H23 H 0 1 N N N 1.596   -9.839  -2.818 9.521  0.246  0.685  H23 1A9 55 
1A9 H24 H24 H 0 1 N N N -0.345  -9.250  -3.632 7.498  0.503  -0.726 H24 1A9 56 
1A9 H25 H25 H 0 1 N N N -11.068 -6.677  0.133  0.542  3.451  0.473  H25 1A9 57 
# 
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 
1A9 CBE CAR SING N N 1  
1A9 CBE CAQ SING N N 2  
1A9 CBE CAP SING N N 3  
1A9 CAR CAO SING N N 4  
1A9 CAQ CAN SING N N 5  
1A9 OAA CAX DOUB N N 6  
1A9 CAL CAN SING N N 7  
1A9 CAL CAM SING N N 8  
1A9 SAW CAH SING N N 9  
1A9 SAW CBD SING N N 10 
1A9 CAM CAP SING N N 11 
1A9 CAH CBB DOUB N N 12 
1A9 CAO CAX SING N N 13 
1A9 CAX NAS SING N N 14 
1A9 CBD OAB DOUB N N 15 
1A9 CBD NAU SING N N 16 
1A9 CBB NAU SING N N 17 
1A9 CBB CBA SING N N 18 
1A9 CAJ CBA DOUB Y N 19 
1A9 CAJ CAY SING Y N 20 
1A9 NAS CAY SING N N 21 
1A9 CBA CAK SING Y N 22 
1A9 CAY CAI DOUB Y N 23 
1A9 CAK CAZ DOUB Y N 24 
1A9 CAI CAZ SING Y N 25 
1A9 CAZ NAT SING N N 26 
1A9 NAT SBF SING N N 27 
1A9 SAV CBC SING Y N 28 
1A9 SAV CAF SING Y N 29 
1A9 OAD SBF DOUB N N 30 
1A9 SBF CBC SING N N 31 
1A9 SBF OAC DOUB N N 32 
1A9 CBC CAG DOUB Y N 33 
1A9 CAF CAE DOUB Y N 34 
1A9 CAG CAE SING Y N 35 
1A9 CAP H1  SING N N 36 
1A9 CAP H2  SING N N 37 
1A9 CAM H3  SING N N 38 
1A9 CAM H4  SING N N 39 
1A9 CAL H5  SING N N 40 
1A9 CAL H6  SING N N 41 
1A9 CAN H7  SING N N 42 
1A9 CAQ H8  SING N N 43 
1A9 CBE H9  SING N N 44 
1A9 CAR H10 SING N N 45 
1A9 CAR H11 SING N N 46 
1A9 CAO H12 SING N N 47 
1A9 CAO H13 SING N N 48 
1A9 NAS H14 SING N N 49 
1A9 CAI H15 SING N N 50 
1A9 CAJ H16 SING N N 51 
1A9 CAH H17 SING N N 52 
1A9 CAK H18 SING N N 53 
1A9 NAT H19 SING N N 54 
1A9 CAF H20 SING N N 55 
1A9 CAE H21 SING N N 56 
1A9 CAG H22 SING N N 57 
1A9 CAN H23 SING N N 58 
1A9 CAQ H24 SING N N 59 
1A9 NAU H25 SING N N 60 
# 
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 
1A9 SMILES           ACDLabs              12.01 "O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4"                                                                                                                 
1A9 InChI            InChI                1.03  "InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27)" 
1A9 InChIKey         InChI                1.03  WAUBHBSWJBQJEK-UHFFFAOYSA-N                                                                                                                                                 
1A9 SMILES_CANONICAL CACTVS               3.370 "O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4"                                                                                                               
1A9 SMILES           CACTVS               3.370 "O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4"                                                                                                               
1A9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4"                                                                                                               
1A9 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4"                                                                                                               
# 
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 
1A9 "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide" 
1A9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-cyclohexyl-N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)-5-(thiophen-2-ylsulfonylamino)phenyl]propanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1A9 "Create component" 2012-11-15 RCSB 
1A9 "Initial release"  2013-04-03 RCSB 
# 
