data_701
# 
_chem_comp.id                                    701 
_chem_comp.name                                  (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 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                     2007-03-27 
_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                        461.983 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     701 
_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                  EBI 
# 
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 
701 CL1  CL1  CL 0 0 N N N 10.254 25.463 46.129 -8.035 -2.429 4.022  CL1  701 1  
701 C1   C1   C  0 1 N N N 10.549 23.869 46.926 -7.248 -3.798 3.357  C1   701 2  
701 C2   C2   C  0 1 N N N 11.482 22.909 46.570 -7.702 -4.631 2.358  C2   701 3  
701 C3   C3   C  0 1 N N N 11.385 21.801 47.437 -6.772 -5.669 2.064  C3   701 4  
701 C4   C4   C  0 1 N N N 10.416 21.930 48.443 -5.670 -5.571 2.849  C4   701 5  
701 C9   C9   C  0 1 N N N 9.994  20.976 49.519 -4.511 -6.434 2.848  C9   701 6  
701 C8   C8   C  0 1 N N N 9.369  21.509 50.774 -4.448 -7.651 3.748  C8   701 7  
701 S1   S1   S  0 1 N N N 9.838  18.417 50.203 -2.040 -6.981 1.933  S1   701 8  
701 O2   O2   O  0 1 N N N 10.215 17.261 49.424 -1.367 -6.878 3.216  O2   701 9  
701 O1   O1   O  0 1 N N N 10.570 18.444 51.429 -2.359 -8.291 1.393  O1   701 10 
701 N1   N1   N  0 1 N N N 8.288  18.371 50.549 -1.084 -6.159 0.759  N1   701 11 
701 C12  C12  C  0 1 N N N 7.344  17.947 49.525 -0.371 -4.939 1.176  C12  701 12 
701 C13  C13  C  0 1 N N N 6.384  16.832 49.984 1.069  -5.245 1.572  C13  701 13 
701 C14  C14  C  0 1 N N N 4.998  17.139 49.380 1.845  -5.145 0.270  C14  701 14 
701 C15  C15  C  0 1 N N N 6.427  19.041 49.063 -0.238 -4.071 -0.051 C15  701 15 
701 O3   O3   O  0 1 N N N 6.769  20.203 48.859 -1.146 -3.420 -0.547 O3   701 16 
701 N2   N2   N  0 1 N N N 5.218  18.516 48.915 1.071  -4.207 -0.510 N2   701 17 
701 C16  C16  C  0 1 N N N 4.107  19.232 48.300 1.596  -3.622 -1.725 C16  701 18 
701 C17  C17  C  0 1 N N N 3.962  18.809 46.835 0.796  -4.016 -2.944 C17  701 19 
701 C18  C18  C  0 1 N N N 2.826  19.072 49.063 1.514  -2.135 -1.491 C18  701 20 
701 O4   O4   O  0 1 N N N 1.893  18.491 48.529 0.993  -1.712 -0.456 O4   701 21 
701 N3   N3   N  0 1 N N N 2.771  19.521 50.322 2.052  -1.319 -2.484 N3   701 22 
701 C19  C19  C  0 1 N N N 3.919  20.072 51.060 2.678  -1.789 -3.724 C19  701 23 
701 C20  C20  C  0 1 N N N 3.479  21.424 51.578 3.963  -1.016 -3.991 C20  701 24 
701 O5   O5   O  0 1 N N N 2.279  21.254 52.339 3.708  0.392  -3.990 O5   701 25 
701 C22  C22  C  0 1 N N N 1.207  20.847 51.497 3.219  0.824  -2.718 C22  701 26 
701 C23  C23  C  0 1 N N N 1.527  19.427 51.074 1.900  0.133  -2.400 C23  701 27 
701 S6   S6   S  0 1 N N N 9.557  23.498 48.311 -5.706 -4.269 3.935  S6   701 28 
701 C6   C6   C  0 1 N N N 10.207 19.658 49.269 -3.513 -6.071 2.016  C6   701 29 
701 H2   H2   H  0 1 N N N 12.180 22.996 45.750 -8.654 -4.505 1.857  H2   701 30 
701 H3   H3   H  0 1 N N N 12.007 20.924 47.335 -6.932 -6.432 1.311  H3   701 31 
701 H8C1 1H8C H  0 0 N N N 10.144 21.639 51.543 -4.096 -7.366 4.745  H8C1 701 32 
701 H8C2 2H8C H  0 0 N N N 8.894  22.479 50.564 -5.446 -8.092 3.853  H8C2 701 33 
701 H8C3 3H8C H  0 0 N N N 8.610  20.799 51.135 -3.803 -8.443 3.360  H8C3 701 34 
701 H6   H6   H  0 1 N N N 10.682 19.422 48.328 -3.576 -5.189 1.387  H6   701 35 
701 H1   H1   H  0 1 N N N 8.188  17.728 51.308 -1.492 -6.095 -0.184 H1   701 36 
701 H12  H12  H  0 1 N N N 8.019  17.605 48.726 -0.921 -4.429 1.970  H12  701 37 
701 H131 1H13 H  0 0 N N N 6.743  15.854 49.632 1.201  -6.214 2.062  H131 701 38 
701 H132 2H13 H  0 0 N N N 6.329  16.796 51.082 1.424  -4.468 2.260  H132 701 39 
701 H141 1H14 H  0 0 N N N 4.729  16.453 48.563 2.861  -4.772 0.421  H141 701 40 
701 H142 2H14 H  0 0 N N N 4.157  17.020 50.079 1.872  -6.099 -0.265 H142 701 41 
701 H16  H16  H  0 1 N N N 4.337  20.307 48.332 2.644  -3.899 -1.821 H16  701 42 
701 H171 1H17 H  0 0 N N N 3.927  19.704 46.196 0.309  -3.152 -3.410 H171 701 43 
701 H172 2H17 H  0 0 N N N 4.821  18.186 46.547 1.448  -4.473 -3.696 H172 701 44 
701 H173 3H17 H  0 0 N N N 3.033  18.233 46.710 0.012  -4.737 -2.685 H173 701 45 
701 H191 1H19 H  0 0 N N N 4.196  19.410 51.894 1.953  -1.606 -4.526 H191 701 46 
701 H192 2H19 H  0 0 N N N 4.804  20.161 50.413 2.879  -2.862 -3.686 H192 701 47 
701 H231 1H23 H  0 0 N N N 0.722  19.013 50.450 1.538  0.436  -1.413 H231 701 48 
701 H232 2H23 H  0 0 N N N 1.623  18.755 51.940 1.141  0.409  -3.141 H232 701 49 
701 H201 1H20 H  0 0 N N N 4.266  21.852 52.216 4.730  -1.244 -3.241 H201 701 50 
701 H202 2H20 H  0 0 N N N 3.295  22.107 50.735 4.366  -1.284 -4.973 H202 701 51 
701 H221 1H22 H  0 0 N N N 0.251  20.884 52.040 3.075  1.908  -2.763 H221 701 52 
701 H222 2H22 H  0 0 N N N 1.104  21.512 50.627 3.974  0.616  -1.951 H222 701 53 
# 
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 
701 CL1 C1   SING N N 1  
701 C1  C2   DOUB N N 2  
701 C2  C3   SING N N 3  
701 C3  C4   DOUB N N 4  
701 C4  C9   SING N N 5  
701 C9  C8   SING N N 6  
701 S1  O2   DOUB N N 7  
701 S1  O1   DOUB N N 8  
701 S1  N1   SING N N 9  
701 N1  C12  SING N N 10 
701 C12 C13  SING N N 11 
701 C13 C14  SING N N 12 
701 C12 C15  SING N N 13 
701 C15 O3   DOUB N N 14 
701 C14 N2   SING N N 15 
701 C15 N2   SING N N 16 
701 N2  C16  SING N N 17 
701 C16 C17  SING N N 18 
701 C16 C18  SING N N 19 
701 C18 O4   DOUB N N 20 
701 C18 N3   SING N N 21 
701 N3  C19  SING N N 22 
701 C19 C20  SING N N 23 
701 C20 O5   SING N N 24 
701 O5  C22  SING N N 25 
701 N3  C23  SING N N 26 
701 C22 C23  SING N N 27 
701 C1  S6   SING N N 28 
701 C4  S6   SING N N 29 
701 C9  C6   DOUB N N 30 
701 S1  C6   SING N N 31 
701 C2  H2   SING N N 32 
701 C3  H3   SING N N 33 
701 C8  H8C1 SING N N 34 
701 C8  H8C2 SING N N 35 
701 C8  H8C3 SING N N 36 
701 C6  H6   SING N N 37 
701 N1  H1   SING N N 38 
701 C12 H12  SING N N 39 
701 C13 H131 SING N N 40 
701 C13 H132 SING N N 41 
701 C14 H141 SING N N 42 
701 C14 H142 SING N N 43 
701 C16 H16  SING N N 44 
701 C17 H171 SING N N 45 
701 C17 H172 SING N N 46 
701 C17 H173 SING N N 47 
701 C19 H191 SING N N 48 
701 C19 H192 SING N N 49 
701 C23 H231 SING N N 50 
701 C23 H232 SING N N 51 
701 C20 H201 SING N N 52 
701 C20 H202 SING N N 53 
701 C22 H221 SING N N 54 
701 C22 H222 SING N N 55 
# 
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 
701 SMILES           ACDLabs              10.04 Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3                                                                                                          
701 InChI            InChI                1.02b InChI=1/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1 
701 InChIKey         InChI                1.02b YMJHMJLNQLVUAV-GHYUOPHCBJ                                                                                                                                            
701 SMILES_CANONICAL CACTVS               3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3                                                                                                  
701 SMILES           CACTVS               3.341 C[CH](N1CC[CH](N[S](=O)(=O)C=C(C)c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3                                                                                                      
701 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C(/C)\c3ccc(s3)Cl                                                                                                 
701 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=C(C)c3ccc(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 
701 "SYSTEMATIC NAME" ACDLabs              10.04 (1E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide 
701 "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]prop-1-ene-1-sulfonamide   
# 
