data_1DE
# 
_chem_comp.id                                    1DE 
_chem_comp.name                                  "3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H13 Cl2 N O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-11 
_chem_comp.pdbx_modified_date                    2014-03-14 
_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                        518.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1DE 
_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        4IBK 
_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 
1DE CAO CAO C  0 1 Y N N -1.082 21.611 20.435 0.580  -1.782 0.968  CAO 1DE 1  
1DE CBD CBD C  0 1 Y N N -0.467 22.424 19.465 0.308  -3.132 1.126  CBD 1DE 2  
1DE OAQ OAQ O  0 1 N N N 0.207  22.096 18.333 0.789  -4.053 2.011  OAQ 1DE 3  
1DE CAP CAP C  0 1 N N N 0.449  23.383 17.620 -0.140 -5.153 1.963  CAP 1DE 4  
1DE OAR OAR O  0 1 N N N 0.148  24.445 18.576 -0.695 -5.074 0.637  OAR 1DE 5  
1DE CBF CBF C  0 1 Y N N -0.516 23.818 19.593 -0.604 -3.759 0.282  CBF 1DE 6  
1DE CAZ CAZ C  0 1 Y N N -1.144 24.384 20.689 -1.236 -3.029 -0.714 CAZ 1DE 7  
1DE CL2 CL2 CL 0 0 N N N -1.193 26.120 20.792 -2.374 -3.807 -1.770 CL2 1DE 8  
1DE CAM CAM C  0 1 Y N N -1.760 23.590 21.652 -0.960 -1.682 -0.865 CAM 1DE 9  
1DE CBB CBB C  0 1 Y N N -1.738 22.196 21.522 -0.054 -1.061 -0.027 CBB 1DE 10 
1DE CBG CBG C  0 1 N N S -2.434 21.345 22.592 0.239  0.408  -0.192 CBG 1DE 11 
1DE CAX CAX C  0 1 N N N -3.397 20.456 21.848 1.091  0.633  -1.419 CAX 1DE 12 
1DE CAU CAU C  0 1 N N N -4.559 21.134 21.168 2.434  0.094  -1.663 CAU 1DE 13 
1DE OAB OAB O  0 1 N N N -4.611 22.361 21.267 2.616  -0.705 -2.565 OAB 1DE 14 
1DE CBE CBE C  0 1 Y N N -5.500 20.471 20.205 3.556  0.517  -0.822 CBE 1DE 15 
1DE CAL CAL C  0 1 Y N N -5.229 19.447 19.362 4.861  0.132  -0.986 CAL 1DE 16 
1DE CAK CAK C  0 1 Y N N -6.277 19.140 18.544 5.709  0.679  -0.055 CAK 1DE 17 
1DE CAY CAY C  0 1 Y N N -7.338 19.951 18.737 5.123  1.485  0.844  CAY 1DE 18 
1DE CL1 CL1 CL 0 0 N N N -8.876 19.953 17.958 5.962  2.303  2.125  CL1 1DE 19 
1DE SAS SAS S  0 1 Y N N -6.979 21.066 19.895 3.446  1.605  0.554  SAS 1DE 20 
1DE CAV CAV C  0 1 N N N -3.025 19.133 22.012 0.378  1.428  -2.250 CAV 1DE 21 
1DE OAE OAE O  0 1 N N N -3.648 18.037 21.472 0.790  1.864  -3.464 OAE 1DE 22 
1DE CAW CAW C  0 1 N N N -1.878 19.128 22.824 -0.921 1.743  -1.625 CAW 1DE 23 
1DE OAC OAC O  0 1 N N N -1.268 18.119 23.177 -1.786 2.436  -2.124 OAC 1DE 24 
1DE NBH NBH N  0 1 N N N -1.520 20.381 23.179 -1.008 1.149  -0.420 NBH 1DE 25 
1DE CBC CBC C  0 1 Y N N -0.487 20.702 23.945 -2.093 1.223  0.458  CBC 1DE 26 
1DE CAN CAN C  0 1 Y N N 0.759  20.146 23.651 -3.216 1.958  0.111  CAN 1DE 27 
1DE CAJ CAJ C  0 1 Y N N -0.652 21.552 25.036 -2.049 0.555  1.676  CAJ 1DE 28 
1DE CAH CAH C  0 1 Y N N 0.442  21.860 25.839 -3.119 0.626  2.548  CAH 1DE 29 
1DE CAI CAI C  0 1 Y N N 1.681  21.306 25.547 -4.240 1.360  2.215  CAI 1DE 30 
1DE CBA CBA C  0 1 Y N N 1.840  20.456 24.451 -4.297 2.029  0.991  CBA 1DE 31 
1DE CAT CAT C  0 1 N N N 3.202  19.837 24.093 -5.498 2.810  0.629  CAT 1DE 32 
1DE OAD OAD O  0 1 N N N 3.255  19.116 23.078 -5.546 3.391  -0.437 OAD 1DE 33 
1DE OAA OAA O  0 1 N N N 4.182  20.099 24.804 -6.540 2.877  1.480  OAA 1DE 34 
1DE H1  H1  H  0 1 N N N -1.047 20.536 20.340 1.283  -1.292 1.625  H1  1DE 35 
1DE H2  H2  H  0 1 N N N 1.498  23.448 17.297 0.380  -6.100 2.105  H2  1DE 36 
1DE H3  H3  H  0 1 N N N -0.210 23.462 16.743 -0.921 -5.028 2.713  H3  1DE 37 
1DE H4  H4  H  0 1 N N N -2.253 24.048 22.497 -1.454 -1.115 -1.641 H4  1DE 38 
1DE H5  H5  H  0 1 N N N -2.941 21.969 23.342 0.746  0.792  0.693  H5  1DE 39 
1DE H6  H6  H  0 1 N N N -4.282 18.927 19.339 5.190  -0.535 -1.769 H6  1DE 40 
1DE H7  H7  H  0 1 N N N -6.259 18.337 17.822 6.769  0.471  -0.044 H7  1DE 41 
1DE H8  H8  H  0 1 N N N -3.186 17.249 21.733 0.147  2.425  -3.919 H8  1DE 42 
1DE H9  H9  H  0 1 N N N 0.876  19.481 22.808 -3.255 2.474  -0.837 H9  1DE 43 
1DE H10 H10 H  0 1 N N N -1.623 21.970 25.257 -1.175 -0.020 1.943  H10 1DE 44 
1DE H11 H11 H  0 1 N N N 0.328  22.525 26.683 -3.079 0.105  3.493  H11 1DE 45 
1DE H12 H12 H  0 1 N N N 2.530  21.535 26.174 -5.074 1.412  2.899  H12 1DE 46 
1DE H13 H13 H  0 1 N N N 4.953  19.669 24.452 -7.303 3.400  1.199  H13 1DE 47 
# 
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 
1DE CAP OAQ SING N N 1  
1DE CAP OAR SING N N 2  
1DE CL1 CAY SING N N 3  
1DE OAQ CBD SING N N 4  
1DE CAK CAY DOUB Y N 5  
1DE CAK CAL SING Y N 6  
1DE OAR CBF SING N N 7  
1DE CAY SAS SING Y N 8  
1DE CAL CBE DOUB Y N 9  
1DE CBD CBF DOUB Y N 10 
1DE CBD CAO SING Y N 11 
1DE CBF CAZ SING Y N 12 
1DE SAS CBE SING Y N 13 
1DE CBE CAU SING N N 14 
1DE CAO CBB DOUB Y N 15 
1DE CAZ CL2 SING N N 16 
1DE CAZ CAM DOUB Y N 17 
1DE CAU OAB DOUB N N 18 
1DE CAU CAX SING N N 19 
1DE OAE CAV SING N N 20 
1DE CBB CAM SING Y N 21 
1DE CBB CBG SING N N 22 
1DE CAX CAV DOUB N N 23 
1DE CAX CBG SING N N 24 
1DE CAV CAW SING N N 25 
1DE CBG NBH SING N N 26 
1DE CAW OAC DOUB N N 27 
1DE CAW NBH SING N N 28 
1DE OAD CAT DOUB N N 29 
1DE NBH CBC SING N N 30 
1DE CAN CBC DOUB Y N 31 
1DE CAN CBA SING Y N 32 
1DE CBC CAJ SING Y N 33 
1DE CAT CBA SING N N 34 
1DE CAT OAA SING N N 35 
1DE CBA CAI DOUB Y N 36 
1DE CAJ CAH DOUB Y N 37 
1DE CAI CAH SING Y N 38 
1DE CAO H1  SING N N 39 
1DE CAP H2  SING N N 40 
1DE CAP H3  SING N N 41 
1DE CAM H4  SING N N 42 
1DE CBG H5  SING N N 43 
1DE CAL H6  SING N N 44 
1DE CAK H7  SING N N 45 
1DE OAE H8  SING N N 46 
1DE CAN H9  SING N N 47 
1DE CAJ H10 SING N N 48 
1DE CAH H11 SING N N 49 
1DE CAI H12 SING N N 50 
1DE OAA H13 SING N N 51 
# 
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 
1DE SMILES           ACDLabs              12.01 "O=C(C2=C(O)C(=O)N(c1cc(C(=O)O)ccc1)C2c4cc3OCOc3c(Cl)c4)c5sc(Cl)cc5"                                                                                                       
1DE InChI            InChI                1.03  "InChI=1S/C23H13Cl2NO7S/c24-13-7-11(8-14-21(13)33-9-32-14)18-17(19(27)15-4-5-16(25)34-15)20(28)22(29)26(18)12-3-1-2-10(6-12)23(30)31/h1-8,18,28H,9H2,(H,30,31)/t18-/m0/s1" 
1DE InChIKey         InChI                1.03  FYJSIGVCZLLXAT-SFHVURJKSA-N                                                                                                                                                
1DE SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5"                                                                                                  
1DE SMILES           CACTVS               3.370 "OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5"                                                                                                    
1DE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O"                                                                                               
1DE SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)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 
1DE "SYSTEMATIC NAME" ACDLabs              12.01 "3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid"    
1DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(2S)-2-(7-chloranyl-1,3-benzodioxol-5-yl)-3-(5-chloranylthiophen-2-yl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]benzoic 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 
1DE "Create component" 2012-12-11 RCSB 
1DE "Initial release"  2014-03-19 RCSB 
# 
