data_G15
# 
_chem_comp.id                                    G15 
_chem_comp.name                                  5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 Cl N6 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-02 
_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                        488.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G15 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
G15 O26  O26  O  0 1 N N N 6.256  4.697  17.797 3.102  -5.244 -2.573 O26  G15 1  
G15 C23  C23  C  0 1 N N N 7.012  3.964  18.428 1.949  -4.806 -2.589 C23  G15 2  
G15 N25  N25  N  0 1 N N N 7.808  3.065  17.780 0.921  -5.340 -3.363 N25  G15 3  
G15 C27  C27  C  0 1 N N N 7.650  2.931  16.322 1.177  -6.492 -4.226 C27  G15 4  
G15 C29  C29  C  0 1 N N N 9.012  3.032  15.636 0.060  -7.517 -4.088 C29  G15 5  
G15 O31  O31  O  0 1 N N N 9.869  2.058  16.233 -1.207 -6.905 -4.344 O31  G15 6  
G15 C30  C30  C  0 1 N N N 10.144 2.345  17.600 -1.475 -5.866 -3.399 C30  G15 7  
G15 C28  C28  C  0 1 N N N 8.835  2.212  18.379 -0.423 -4.769 -3.503 C28  G15 8  
G15 C22  C22  C  0 1 N N S 7.067  4.089  19.957 1.596  -3.622 -1.725 C22  G15 9  
G15 C24  C24  C  0 1 N N N 6.542  2.828  20.662 2.812  -2.763 -1.470 C24  G15 10 
G15 N19  N19  N  0 1 N N N 6.394  5.293  20.471 1.071  -4.207 -0.510 N19  G15 11 
G15 C21  C21  C  0 1 N N N 4.966  5.472  20.706 1.845  -5.145 0.270  C21  G15 12 
G15 C18  C18  C  0 1 N N N 4.834  6.992  20.549 1.069  -5.245 1.572  C18  G15 13 
G15 C17  C17  C  0 1 N N N 7.106  6.380  20.778 -0.238 -4.071 -0.051 C17  G15 14 
G15 O20  O20  O  0 1 N N N 8.309  6.384  20.696 -1.146 -3.420 -0.547 O20  G15 15 
G15 C16  C16  C  0 1 N N S 6.139  7.476  21.195 -0.371 -4.939 1.176  C16  G15 16 
G15 N13  N13  N  0 1 N N N 6.443  8.881  20.938 -1.084 -6.159 0.759  N13  G15 17 
G15 S11  S11  S  0 1 N N N 6.356  9.913  22.206 -2.554 -6.586 1.505  S11  G15 18 
G15 O14  O14  O  0 1 N N N 4.973  10.027 22.576 -2.365 -6.637 2.942  O14  G15 19 
G15 O15  O15  O  0 1 N N N 7.124  11.042 21.788 -3.130 -7.718 0.805  O15  G15 20 
G15 C7   C7   C  0 1 Y N N 7.141  9.232  23.593 -3.566 -5.184 1.138  C7   G15 21 
G15 N2   N2   N  0 1 Y N N 6.467  8.601  24.522 -4.075 -4.475 2.106  N2   G15 22 
G15 N3   N3   N  0 1 Y N N 7.329  8.131  25.458 -4.731 -3.566 1.369  N3   G15 23 
G15 N1   N1   N  0 1 Y N N 8.470  9.172  23.772 -3.806 -4.856 -0.133 N1   G15 24 
G15 C1   C1   C  0 1 Y N N 8.591  8.516  24.986 -4.567 -3.799 0.039  C1   G15 25 
G15 C2   C2   C  0 1 Y N N 9.891  8.193  25.647 -5.139 -3.009 -0.981 C2   G15 26 
G15 C5   C5   C  0 1 Y N N 9.914  7.631  26.924 -5.941 -1.894 -0.830 C5   G15 27 
G15 C9   C9   C  0 1 Y N N 11.255 7.391  27.318 -6.342 -1.343 -2.082 C9   G15 28 
G15 C10  C10  C  0 1 Y N N 12.139 7.799  26.295 -5.833 -2.054 -3.146 C10  G15 29 
G15 S6   S6   S  0 1 Y N N 11.410 8.440  24.910 -4.877 -3.380 -2.635 S6   G15 30 
G15 CL   CL   CL 0 0 N N N 13.851 7.621  26.389 -6.059 -1.749 -4.817 CL   G15 31 
G15 H22  H22  H  0 1 N N N 8.149  4.198  20.201 0.800  -3.063 -2.214 H22  G15 32 
G15 H271 1H27 H  0 0 N N N 6.920  3.667  15.912 2.145  -6.948 -3.999 H271 G15 33 
G15 H272 2H27 H  0 0 N N N 7.111  1.995  16.045 1.213  -6.109 -5.253 H272 G15 34 
G15 H281 1H28 H  0 0 N N N 8.502  1.151  18.459 -0.459 -4.302 -4.494 H281 G15 35 
G15 H282 2H28 H  0 0 N N N 8.972  2.422  19.465 -0.605 -3.993 -2.755 H282 G15 36 
G15 H291 1H29 H  0 0 N N N 9.438  4.062  15.666 0.198  -8.324 -4.814 H291 G15 37 
G15 H292 2H29 H  0 0 N N N 8.948  2.933  14.527 0.050  -7.964 -3.086 H292 G15 38 
G15 H301 1H30 H  0 0 N N N 10.962 1.714  18.018 -1.506 -6.295 -2.390 H301 G15 39 
G15 H302 2H30 H  0 0 N N N 10.634 3.336  17.744 -2.466 -5.458 -3.621 H302 G15 40 
G15 H241 1H24 H  0 0 N N N 7.081  1.917  20.312 3.708  -3.171 -1.953 H241 G15 41 
G15 H242 2H24 H  0 0 N N N 5.514  2.570  20.315 2.655  -1.754 -1.866 H242 G15 42 
G15 H243 3H24 H  0 0 N N N 6.582  2.919  21.773 3.021  -2.684 -0.398 H243 G15 43 
G15 H211 1H21 H  0 0 N N N 4.582  5.054  21.665 2.861  -4.772 0.421  H211 G15 44 
G15 H212 2H21 H  0 0 N N N 4.293  4.863  20.058 1.872  -6.099 -0.265 H212 G15 45 
G15 H181 1H18 H  0 0 N N N 3.901  7.436  20.968 1.201  -6.214 2.062  H181 G15 46 
G15 H182 2H18 H  0 0 N N N 4.656  7.350  19.508 1.424  -4.468 2.260  H182 G15 47 
G15 H16  H16  H  0 1 N N N 6.147  7.571  22.306 -0.921 -4.429 1.970  H16  G15 48 
G15 H13  H13  H  0 1 N N N 5.849  9.223  20.182 -0.901 -6.480 -0.198 H13  G15 49 
G15 H3   H3   H  0 1 N N N 7.239  7.132  25.646 -5.256 -2.836 1.837  H3   G15 50 
G15 H5   H5   H  0 1 N N N 9.016  7.412  27.526 -6.231 -1.488 0.132  H5   G15 51 
G15 H9   H9   H  0 1 N N N 11.565 6.951  28.281 -6.972 -0.469 -2.189 H9   G15 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 
G15 O26 C23  DOUB N N 1  
G15 C23 N25  SING N N 2  
G15 C23 C22  SING N N 3  
G15 N25 C27  SING N N 4  
G15 N25 C28  SING N N 5  
G15 C27 H271 SING N N 6  
G15 C27 H272 SING N N 7  
G15 C27 C29  SING N N 8  
G15 C29 H291 SING N N 9  
G15 C29 H292 SING N N 10 
G15 C29 O31  SING N N 11 
G15 O31 C30  SING N N 12 
G15 C30 H301 SING N N 13 
G15 C30 H302 SING N N 14 
G15 C30 C28  SING N N 15 
G15 C28 H281 SING N N 16 
G15 C28 H282 SING N N 17 
G15 C22 H22  SING N N 18 
G15 C22 C24  SING N N 19 
G15 C22 N19  SING N N 20 
G15 C24 H241 SING N N 21 
G15 C24 H242 SING N N 22 
G15 C24 H243 SING N N 23 
G15 N19 C21  SING N N 24 
G15 N19 C17  SING N N 25 
G15 C21 H211 SING N N 26 
G15 C21 H212 SING N N 27 
G15 C21 C18  SING N N 28 
G15 C18 H181 SING N N 29 
G15 C18 H182 SING N N 30 
G15 C18 C16  SING N N 31 
G15 C17 O20  DOUB N N 32 
G15 C17 C16  SING N N 33 
G15 C16 N13  SING N N 34 
G15 C16 H16  SING N N 35 
G15 N13 S11  SING N N 36 
G15 N13 H13  SING N N 37 
G15 S11 O15  DOUB N N 38 
G15 S11 C7   SING N N 39 
G15 S11 O14  DOUB N N 40 
G15 C7  N2   DOUB Y N 41 
G15 C7  N1   SING Y N 42 
G15 N2  N3   SING Y N 43 
G15 N3  C1   SING Y N 44 
G15 N3  H3   SING N N 45 
G15 N1  C1   DOUB Y N 46 
G15 C1  C2   SING N N 47 
G15 C2  C5   DOUB Y N 48 
G15 C2  S6   SING Y N 49 
G15 C5  C9   SING Y N 50 
G15 C5  H5   SING N N 51 
G15 C9  C10  DOUB Y N 52 
G15 C9  H9   SING N N 53 
G15 C10 S6   SING Y N 54 
G15 C10 CL   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 
G15 SMILES           ACDLabs              10.04 Clc4sc(c1nc(nn1)S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3)cc4                                                                                                                        
G15 InChI            InChI                1.02b InChI=1/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1/f/h20H 
G15 InChIKey         InChI                1.02b FKCQUVAGEOSYRU-VBWVHSATDC                                                                                                                                                           
G15 SMILES_CANONICAL CACTVS               3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4                                                                                                             
G15 SMILES           CACTVS               3.341 C[CH](N1CC[CH](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4                                                                                                               
G15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)Cl                                                                                                             
G15 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)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 
G15 "SYSTEMATIC NAME" ACDLabs              10.04 5-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide 
G15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide  
# 
