data_895
# 
_chem_comp.id                                    895 
_chem_comp.name                                  2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 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                     2007-03-27 
_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                        447.957 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     895 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
895 CL1  CL1  CL 0 0 N N N 9.846  25.266 46.266 -3.640 -4.836 -7.043 CL1  895 1  
895 C1   C1   C  0 1 N N N 10.093 23.744 47.019 -3.688 -4.757 -5.331 C1   895 2  
895 C2   C2   C  0 1 N N N 11.013 22.772 46.603 -4.302 -3.805 -4.547 C2   895 3  
895 C3   C3   C  0 1 N N N 10.959 21.655 47.457 -4.132 -4.067 -3.157 C3   895 4  
895 C4   C4   C  0 1 N N N 10.019 21.788 48.492 -3.411 -5.183 -2.985 C4   895 5  
895 C9   C9   C  0 1 N N N 9.712  20.781 49.552 -3.022 -5.786 -1.699 C9   895 6  
895 S1   S1   S  0 1 N N N 9.477  18.151 50.260 -2.802 -6.180 0.891  S1   895 7  
895 O2   O2   O  0 1 N N N 10.171 18.257 51.508 -3.173 -5.435 2.081  O2   895 8  
895 O1   O1   O  0 1 N N N 9.620  16.996 49.427 -3.231 -7.560 0.744  O1   895 9  
895 N1   N1   N  0 1 N N N 7.913  18.434 50.610 -1.084 -6.159 0.759  N1   895 10 
895 C12  C12  C  0 1 N N N 6.907  17.934 49.700 -0.371 -4.939 1.176  C12  895 11 
895 C13  C13  C  0 1 N N N 5.960  16.930 50.384 1.069  -5.245 1.572  C13  895 12 
895 C14  C14  C  0 1 N N N 4.559  17.285 49.864 1.845  -5.145 0.270  C14  895 13 
895 C15  C15  C  0 1 N N N 6.027  18.985 49.071 -0.238 -4.071 -0.051 C15  895 14 
895 O3   O3   O  0 1 N N N 6.408  20.086 48.695 -1.146 -3.420 -0.547 O3   895 15 
895 N2   N2   N  0 1 N N N 4.779  18.454 49.006 1.071  -4.207 -0.510 N2   895 16 
895 C16  C16  C  0 1 N N N 3.722  18.992 48.148 1.596  -3.622 -1.725 C16  895 17 
895 C17  C17  C  0 1 N N N 3.673  18.182 46.843 0.796  -4.016 -2.944 C17  895 18 
895 C18  C18  C  0 1 N N N 2.350  19.029 48.833 1.514  -2.135 -1.491 C18  895 19 
895 O4   O4   O  0 1 N N N 1.424  18.389 48.326 0.993  -1.712 -0.456 O4   895 20 
895 N3   N3   N  0 1 N N N 2.240  19.786 49.996 2.052  -1.319 -2.484 N3   895 21 
895 C19  C19  C  0 1 N N N 0.981  19.796 50.750 2.678  -1.789 -3.724 C19  895 22 
895 C20  C20  C  0 1 N N N 1.169  19.767 52.271 3.963  -1.016 -3.991 C20  895 23 
895 O5   O5   O  0 1 N N N 2.184  20.669 52.712 3.708  0.392  -3.990 O5   895 24 
895 C22  C22  C  0 1 N N N 3.442  20.418 52.089 3.219  0.824  -2.718 C22  895 25 
895 C23  C23  C  0 1 N N N 3.285  20.660 50.578 1.900  0.133  -2.400 C23  895 26 
895 S6   S6   S  0 1 N N N 9.234  23.276 48.421 -2.911 -5.960 -4.392 S6   895 27 
895 C6   C6   C  0 1 N N N 9.927  19.486 49.239 -3.359 -5.304 -0.497 C6   895 28 
895 H2   H2   H  0 1 N N N 11.669 22.867 45.750 -4.850 -2.960 -4.946 H2   895 29 
895 H3   H3   H  0 1 N N N 11.580 20.781 47.329 -4.535 -3.443 -2.368 H3   895 30 
895 H1   H1   H  0 1 N N N 7.736  18.006 51.496 -0.696 -6.593 -0.090 H1   895 31 
895 H12  H12  H  0 1 N N N 7.511  17.464 48.910 -0.921 -4.429 1.970  H12  895 32 
895 H131 1H13 H  0 0 N N N 6.227  15.896 50.122 1.201  -6.214 2.062  H131 895 33 
895 H132 2H13 H  0 0 N N N 6.019  16.992 51.481 1.424  -4.468 2.260  H132 895 34 
895 H141 1H14 H  0 0 N N N 4.121  16.451 49.297 2.861  -4.772 0.421  H141 895 35 
895 H142 2H14 H  0 0 N N N 3.849  17.491 50.679 1.872  -6.099 -0.265 H142 895 36 
895 H16  H16  H  0 1 N N N 3.968  20.041 47.927 2.644  -3.899 -1.821 H16  895 37 
895 H171 1H17 H  0 0 N N N 3.661  18.869 45.984 0.309  -3.152 -3.410 H171 895 38 
895 H172 2H17 H  0 0 N N N 4.559  17.533 46.781 1.448  -4.473 -3.696 H172 895 39 
895 H173 3H17 H  0 0 N N N 2.763  17.564 46.830 0.012  -4.737 -2.685 H173 895 40 
895 H191 1H19 H  0 0 N N N 0.437  20.716 50.492 1.953  -1.606 -4.526 H191 895 41 
895 H192 2H19 H  0 0 N N N 0.434  18.882 50.475 2.879  -2.862 -3.686 H192 895 42 
895 H231 1H23 H  0 0 N N N 4.243  20.446 50.083 1.538  0.436  -1.413 H231 895 43 
895 H232 2H23 H  0 0 N N N 2.987  21.708 50.423 1.141  0.409  -3.141 H232 895 44 
895 H201 1H20 H  0 0 N N N 0.219  20.052 52.746 4.730  -1.244 -3.241 H201 895 45 
895 H202 2H20 H  0 0 N N N 1.477  18.749 52.553 4.366  -1.284 -4.973 H202 895 46 
895 H221 1H22 H  0 0 N N N 4.205  21.095 52.500 3.075  1.908  -2.763 H221 895 47 
895 H222 2H22 H  0 0 N N N 3.759  19.382 52.277 3.974  0.616  -1.951 H222 895 48 
895 H6   H6   H  0 1 N N N 10.408 19.265 48.297 -3.959 -4.415 -0.347 H6   895 49 
895 H9   H9   H  0 1 N N N 9.337  21.075 50.521 -2.433 -6.698 -1.770 H9   895 50 
# 
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 
895 CL1 C1   SING N N 1  
895 C1  C2   DOUB N N 2  
895 C2  C3   SING N N 3  
895 C3  C4   DOUB N N 4  
895 C4  C9   SING N N 5  
895 S1  O2   DOUB N N 6  
895 S1  O1   DOUB N N 7  
895 S1  N1   SING N N 8  
895 N1  C12  SING N N 9  
895 C12 C13  SING N N 10 
895 C13 C14  SING N N 11 
895 C12 C15  SING N N 12 
895 C15 O3   DOUB N N 13 
895 C14 N2   SING N N 14 
895 C15 N2   SING N N 15 
895 N2  C16  SING N N 16 
895 C16 C17  SING N N 17 
895 C16 C18  SING N N 18 
895 C18 O4   DOUB N N 19 
895 C18 N3   SING N N 20 
895 N3  C19  SING N N 21 
895 C19 C20  SING N N 22 
895 C20 O5   SING N N 23 
895 O5  C22  SING N N 24 
895 N3  C23  SING N N 25 
895 C22 C23  SING N N 26 
895 C1  S6   SING N N 27 
895 C4  S6   SING N N 28 
895 C9  C6   DOUB N N 29 
895 S1  C6   SING N N 30 
895 C2  H2   SING N N 31 
895 C3  H3   SING N N 32 
895 C6  H6   SING N N 33 
895 C9  H9   SING N N 34 
895 N1  H1   SING N N 35 
895 C12 H12  SING N N 36 
895 C13 H131 SING N N 37 
895 C13 H132 SING N N 38 
895 C14 H141 SING N N 39 
895 C14 H142 SING N N 40 
895 C16 H16  SING N N 41 
895 C17 H171 SING N N 42 
895 C17 H172 SING N N 43 
895 C17 H173 SING N N 44 
895 C19 H191 SING N N 45 
895 C19 H192 SING N N 46 
895 C23 H231 SING N N 47 
895 C23 H232 SING N N 48 
895 C20 H201 SING N N 49 
895 C20 H202 SING N N 50 
895 C22 H221 SING N N 51 
895 C22 H222 SING N N 52 
# 
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 
895 SMILES           ACDLabs              10.04 Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)cc3                                                                                                           
895 InChI            InChI                1.02b InChI=1/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1 
895 InChIKey         InChI                1.02b ACEFOQMQINFMRW-DYCFVMESBN                                                                                                                                          
895 SMILES_CANONICAL CACTVS               3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3                                                                                                   
895 SMILES           CACTVS               3.341 C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3                                                                                                       
895 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)Cl                                                                                                   
895 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(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 
895 "SYSTEMATIC NAME" ACDLabs              10.04 (E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide 
895 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide  
# 
