data_894
# 
_chem_comp.id                                    894 
_chem_comp.name                                  2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 Cl N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        449.973 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     894 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
894 CL1  CL1  CL 0 0 N N N 9.846  25.266 46.266 -8.695 -2.914 3.475  CL1  894 1  
894 C1   C1   C  0 1 Y N N 10.093 23.744 47.019 -7.726 -4.222 2.939  C1   894 2  
894 C2   C2   C  0 1 Y N N 11.013 22.772 46.603 -8.030 -5.159 1.976  C2   894 3  
894 C3   C3   C  0 1 Y N N 10.959 21.655 47.457 -6.976 -6.101 1.795  C3   894 4  
894 C4   C4   C  0 1 Y N N 10.019 21.788 48.492 -5.934 -5.833 2.624  C4   894 5  
894 C9   C9   C  0 1 N N N 9.712  20.781 49.552 -4.634 -6.592 2.740  C9   894 6  
894 S1   S1   S  0 1 N N N 9.477  18.151 50.260 -2.040 -6.996 1.900  S1   894 7  
894 O2   O2   O  0 1 N N N 10.171 18.257 51.508 -1.489 -6.816 3.229  O2   894 8  
894 O1   O1   O  0 1 N N N 9.620  16.996 49.427 -2.315 -8.324 1.385  O1   894 9  
894 N1   N1   N  0 1 N N N 7.913  18.434 50.610 -1.084 -6.159 0.759  N1   894 10 
894 C12  C12  C  0 1 N N S 6.907  17.934 49.700 -0.371 -4.939 1.176  C12  894 11 
894 C13  C13  C  0 1 N N N 5.960  16.930 50.384 1.069  -5.245 1.572  C13  894 12 
894 C14  C14  C  0 1 N N N 4.559  17.285 49.864 1.845  -5.145 0.270  C14  894 13 
894 C15  C15  C  0 1 N N N 6.027  18.985 49.071 -0.238 -4.071 -0.051 C15  894 14 
894 O3   O3   O  0 1 N N N 6.408  20.086 48.695 -1.146 -3.420 -0.547 O3   894 15 
894 N2   N2   N  0 1 N N N 4.779  18.454 49.006 1.071  -4.207 -0.510 N2   894 16 
894 C16  C16  C  0 1 N N S 3.722  18.992 48.148 1.596  -3.622 -1.725 C16  894 17 
894 C17  C17  C  0 1 N N N 3.673  18.182 46.843 0.796  -4.016 -2.944 C17  894 18 
894 C18  C18  C  0 1 N N N 2.350  19.029 48.833 1.514  -2.135 -1.491 C18  894 19 
894 O4   O4   O  0 1 N N N 1.424  18.389 48.326 0.993  -1.712 -0.456 O4   894 20 
894 N3   N3   N  0 1 N N N 2.240  19.786 49.996 2.052  -1.319 -2.484 N3   894 21 
894 C19  C19  C  0 1 N N N 0.981  19.796 50.750 2.678  -1.789 -3.724 C19  894 22 
894 C20  C20  C  0 1 N N N 1.169  19.767 52.271 3.963  -1.016 -3.991 C20  894 23 
894 O5   O5   O  0 1 N N N 2.184  20.669 52.712 3.708  0.392  -3.990 O5   894 24 
894 C22  C22  C  0 1 N N N 3.442  20.418 52.089 3.219  0.824  -2.718 C22  894 25 
894 C23  C23  C  0 1 N N N 3.285  20.660 50.578 1.900  0.133  -2.400 C23  894 26 
894 S6   S6   S  0 1 Y N N 9.234  23.276 48.421 -6.176 -4.480 3.620  S6   894 27 
894 C6   C6   C  0 1 N N N 9.927  19.486 49.239 -3.552 -6.066 1.804  C6   894 28 
894 H2   H2   H  0 1 N N N 11.682 22.871 45.731 -8.961 -5.173 1.424  H2   894 29 
894 H3   H3   H  0 1 N N N 11.592 20.761 47.328 -7.005 -6.921 1.088  H3   894 30 
894 H9C1 1H9C H  0 0 N N N 8.660  20.912 49.899 -4.823 -7.647 2.503  H9C1 894 31 
894 H9C2 2H9C H  0 0 N N N 10.268 21.038 50.484 -4.274 -6.573 3.776  H9C2 894 32 
894 H6C1 1H6C H  0 0 N N N 11.015 19.378 49.020 -3.888 -6.146 0.765  H6C1 894 33 
894 H6C2 2H6C H  0 0 N N N 9.459  19.308 48.243 -3.299 -5.020 2.005  H6C2 894 34 
894 H1   H1   H  0 1 N N N 7.777  19.437 50.738 -1.435 -6.129 -0.207 H1   894 35 
894 H12  H12  H  0 1 N N N 7.520  17.457 48.900 -0.921 -4.429 1.970  H12  894 36 
894 H131 1H13 H  0 0 N N N 6.040  16.920 51.496 1.201  -6.214 2.062  H131 894 37 
894 H132 2H13 H  0 0 N N N 6.243  15.863 50.226 1.424  -4.468 2.260  H132 894 38 
894 H141 1H14 H  0 0 N N N 3.800  17.443 50.666 2.861  -4.772 0.421  H141 894 39 
894 H142 2H14 H  0 0 N N N 4.031  16.442 49.361 1.872  -6.099 -0.265 H142 894 40 
894 H16  H16  H  0 1 N N N 3.971  20.055 47.924 2.644  -3.899 -1.821 H16  894 41 
894 H171 1H17 H  0 0 N N N 3.554  17.089 47.027 0.309  -3.152 -3.410 H171 894 42 
894 H172 2H17 H  0 0 N N N 4.661  18.148 46.328 1.448  -4.473 -3.696 H172 894 43 
894 H173 3H17 H  0 0 N N N 2.868  18.592 46.189 0.012  -4.737 -2.685 H173 894 44 
894 H191 1H19 H  0 0 N N N 0.320  18.961 50.420 1.953  -1.606 -4.526 H191 894 45 
894 H192 2H19 H  0 0 N N N 0.350  20.665 50.449 2.879  -2.862 -3.686 H192 894 46 
894 H231 1H23 H  0 0 N N N 3.090  21.735 50.354 1.538  0.436  -1.413 H231 894 47 
894 H232 2H23 H  0 0 N N N 4.257  20.547 50.043 1.141  0.409  -3.141 H232 894 48 
894 H201 1H20 H  0 0 N N N 1.368  18.731 52.631 4.730  -1.244 -3.241 H201 894 49 
894 H202 2H20 H  0 0 N N N 0.205  19.958 52.799 4.366  -1.284 -4.973 H202 894 50 
894 H221 1H22 H  0 0 N N N 4.271  21.015 52.537 3.075  1.908  -2.763 H221 894 51 
894 H222 2H22 H  0 0 N N N 3.843  19.404 52.323 3.974  0.616  -1.951 H222 894 52 
# 
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 
894 C20 H202 SING N N 1  
894 C22 H221 SING N N 2  
894 C22 H222 SING N N 3  
894 C4  C9   SING N N 4  
894 S1  O2   DOUB N N 5  
894 S1  O1   DOUB N N 6  
894 S1  N1   SING N N 7  
894 N1  C12  SING N N 8  
894 C12 C13  SING N N 9  
894 C13 C14  SING N N 10 
894 C12 C15  SING N N 11 
894 C15 O3   DOUB N N 12 
894 C14 N2   SING N N 13 
894 C15 N2   SING N N 14 
894 N2  C16  SING N N 15 
894 C16 C17  SING N N 16 
894 C16 C18  SING N N 17 
894 C18 O4   DOUB N N 18 
894 C18 N3   SING N N 19 
894 N3  C19  SING N N 20 
894 C19 C20  SING N N 21 
894 C20 O5   SING N N 22 
894 O5  C22  SING N N 23 
894 N3  C23  SING N N 24 
894 C22 C23  SING N N 25 
894 C1  S6   SING Y N 26 
894 C4  S6   SING Y N 27 
894 C9  C6   SING N N 28 
894 S1  C6   SING N N 29 
894 C2  H2   SING N N 30 
894 C3  H3   SING N N 31 
894 C9  H9C1 SING N N 32 
894 C9  H9C2 SING N N 33 
894 C6  H6C1 SING N N 34 
894 C6  H6C2 SING N N 35 
894 N1  H1   SING N N 36 
894 C12 H12  SING N N 37 
894 C13 H131 SING N N 38 
894 C13 H132 SING N N 39 
894 C14 H141 SING N N 40 
894 C14 H142 SING N N 41 
894 C16 H16  SING N N 42 
894 CL1 C1   SING N N 43 
894 C1  C2   DOUB Y N 44 
894 C2  C3   SING Y N 45 
894 C3  C4   DOUB Y N 46 
894 C17 H171 SING N N 47 
894 C17 H172 SING N N 48 
894 C17 H173 SING N N 49 
894 C19 H191 SING N N 50 
894 C19 H192 SING N N 51 
894 C23 H231 SING N N 52 
894 C23 H232 SING N N 53 
894 C20 H201 SING N N 54 
# 
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 
894 SMILES           ACDLabs              10.04 Clc1sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3                                                                                                
894 InChI            InChI                1.02b InChI=1/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1 
894 InChIKey         InChI                1.02b IAUZEBLXCOCAFL-JSGCOSHPBB                                                                                                                            
894 SMILES_CANONICAL CACTVS               3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3                                                                                        
894 SMILES           CACTVS               3.341 C[CH](N1CC[CH](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3                                                                                          
894 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl                                                                                        
894 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl                                                                                                  
# 
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 
894 "SYSTEMATIC NAME" ACDLabs              10.04 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide 
894 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide  
# 
