data_3TP
# 
_chem_comp.id                                    3TP 
_chem_comp.name                                  (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        378.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3TP 
_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        2HHA 
_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 
3TP C2   C2   C 0 1 N N S 38.402 51.063 35.116 0.147  -2.748 4.209  C2   3TP 1  
3TP C3   C3   C 0 1 N N N 37.012 51.018 35.844 0.813  -4.004 3.707  C3   3TP 2  
3TP O5   O5   O 0 1 N N N 36.618 51.999 36.476 0.155  -5.028 3.520  O5   3TP 3  
3TP C10  C10  C 0 1 Y N N 36.678 48.655 34.998 2.967  -5.034 3.013  C10  3TP 4  
3TP C11  C11  C 0 1 Y N N 35.529 47.662 35.159 4.299  -4.420 2.611  C11  3TP 5  
3TP C12  C12  C 0 1 Y N N 34.453 48.352 36.006 4.437  -3.251 3.577  C12  3TP 6  
3TP C13  C13  C 0 1 Y N N 34.968 49.749 36.344 3.012  -2.729 3.689  C13  3TP 7  
3TP C20  C20  C 0 1 Y N N 40.050 50.378 36.884 0.422  -3.484 6.627  C20  3TP 8  
3TP C22  C22  C 0 1 Y N N 40.658 49.077 38.429 1.884  -3.786 7.980  C22  3TP 9  
3TP C25  C25  C 0 1 Y N N 40.962 48.504 39.747 3.048  -3.553 8.784  C25  3TP 10 
3TP C26  C26  C 0 1 Y N N 40.055 48.758 40.813 3.476  -4.523 9.692  C26  3TP 11 
3TP C27  C27  C 0 1 Y N N 40.258 48.190 42.074 4.609  -4.297 10.473 C27  3TP 12 
3TP C29  C29  C 0 1 Y N N 42.315 47.104 41.242 4.889  -2.131 9.441  C29  3TP 13 
3TP C30  C30  C 0 1 Y N N 42.099 47.678 39.964 3.756  -2.357 8.660  C30  3TP 14 
3TP C1   C1   C 0 1 N N S 39.568 51.551 36.019 -0.557 -3.007 5.561  C1   3TP 15 
3TP N4   N4   N 0 1 Y N N 36.274 49.865 35.731 2.176  -3.910 3.491  N4   3TP 16 
3TP N6   N6   N 0 1 N N N 38.185 51.918 33.966 -0.775 -2.367 3.145  N6   3TP 17 
3TP N21  N21  N 0 1 Y N N 40.219 50.341 38.217 1.436  -2.861 7.082  N21  3TP 18 
3TP N23  N23  N 0 1 Y N N 40.757 48.359 37.274 1.169  -4.913 8.057  N23  3TP 19 
3TP O24  O24  O 0 1 Y N N 40.351 49.230 36.241 0.155  -4.698 7.116  O24  3TP 20 
3TP C28  C28  C 0 1 Y N N 41.377 47.358 42.288 5.316  -3.101 10.348 C28  3TP 21 
3TP S34  S34  S 0 1 N N N 41.572 46.614 43.876 6.734  -2.818 11.326 S34  3TP 22 
3TP O35  O35  O 0 1 N N N 41.708 45.218 43.707 6.915  -1.378 11.449 O35  3TP 23 
3TP O36  O36  O 0 1 N N N 40.433 47.026 44.676 6.652  -3.640 12.525 O36  3TP 24 
3TP C37  C37  C 0 1 N N N 43.048 47.378 44.505 8.078  -3.456 10.351 C37  3TP 25 
3TP C44  C44  C 0 1 N N N 40.743 52.106 35.153 -1.312 -1.769 6.068  C44  3TP 26 
3TP H2   H2   H 0 1 N N N 38.730 50.054 34.826 0.924  -1.984 4.296  H2   3TP 27 
3TP H10  H10  H 0 1 N N N 37.599 48.500 34.456 2.460  -5.544 2.188  H10  3TP 28 
3TP H11  H11  H 0 1 N N N 35.483 46.662 34.753 4.245  -4.045 1.582  H11  3TP 29 
3TP H12  H12  H 0 1 N N N 33.506 47.928 36.308 4.782  -3.616 4.552  H12  3TP 30 
3TP H13  H13  H 0 1 N N N 34.458 50.502 36.926 2.802  -2.262 4.656  H13  3TP 31 
3TP H26  H26  H 0 1 N N N 39.200 49.397 40.646 2.937  -5.461 9.801  H26  3TP 32 
3TP H27  H27  H 0 1 N N N 39.564 48.386 42.878 4.933  -5.059 11.177 H27  3TP 33 
3TP H29  H29  H 0 1 N N N 43.179 46.482 41.422 5.432  -1.195 9.335  H29  3TP 34 
3TP H30  H30  H 0 1 N N N 42.794 47.489 39.159 3.436  -1.591 7.957  H30  3TP 35 
3TP H1   H1   H 0 1 N N N 39.212 52.367 36.665 -1.308 -3.797 5.415  H1   3TP 36 
3TP HN61 1HN6 H 0 0 N N N 38.942 51.809 33.322 -1.065 -3.071 2.499  HN61 3TP 37 
3TP HN62 2HN6 H 0 0 N N N 38.135 52.871 34.264 -0.920 -1.395 2.974  HN62 3TP 38 
3TP H371 1H37 H 0 0 N N N 43.504 46.724 45.263 7.702  -3.679 9.351  H371 3TP 39 
3TP H372 2H37 H 0 0 N N N 42.794 48.347 44.960 8.860  -2.697 10.304 H372 3TP 40 
3TP H373 3H37 H 0 0 N N N 43.759 47.536 43.681 8.451  -4.362 10.830 H373 3TP 41 
3TP H441 1H44 H 0 0 N N N 41.583 51.397 35.178 -1.062 -0.884 5.471  H441 3TP 42 
3TP H442 2H44 H 0 0 N N N 41.069 53.076 35.557 -1.070 -1.545 7.113  H442 3TP 43 
3TP H443 3H44 H 0 0 N N N 40.404 52.236 34.115 -2.396 -1.910 5.998  H443 3TP 44 
3TP H10A H10A H 0 0 N N N 37.618 48.500 34.449 3.082  -5.738 3.845  H10A 3TP 45 
3TP H11A H11A H 0 0 N N N 35.482 46.644 34.744 5.127  -5.131 2.676  H11A 3TP 46 
3TP H12A H12A H 0 0 N N N 33.488 47.921 36.312 5.138  -2.487 3.230  H12A 3TP 47 
3TP H13A H13A H 0 0 N N N 34.450 50.518 36.936 2.778  -2.017 2.890  H13A 3TP 48 
# 
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 
3TP C2  C3   SING N N 1  
3TP C2  C1   SING N N 2  
3TP C2  N6   SING N N 3  
3TP C2  H2   SING N N 4  
3TP C3  O5   DOUB N N 5  
3TP C3  N4   SING N N 6  
3TP C10 C11  SING N N 7  
3TP C10 N4   SING N N 8  
3TP C10 H10  SING N N 9  
3TP C11 C12  SING N N 10 
3TP C11 H11  SING N N 11 
3TP C12 C13  SING N N 12 
3TP C12 H12  SING N N 13 
3TP C13 N4   SING N N 14 
3TP C13 H13  SING N N 15 
3TP C20 C1   SING N N 16 
3TP C20 N21  DOUB Y N 17 
3TP C20 O24  SING Y N 18 
3TP C22 C25  SING N N 19 
3TP C22 N21  SING Y N 20 
3TP C22 N23  DOUB Y N 21 
3TP C25 C26  SING Y N 22 
3TP C25 C30  DOUB Y N 23 
3TP C26 C27  DOUB Y N 24 
3TP C26 H26  SING N N 25 
3TP C27 C28  SING Y N 26 
3TP C27 H27  SING N N 27 
3TP C29 C30  SING Y N 28 
3TP C29 C28  DOUB Y N 29 
3TP C29 H29  SING N N 30 
3TP C30 H30  SING N N 31 
3TP C1  C44  SING N N 32 
3TP C1  H1   SING N N 33 
3TP N6  HN61 SING N N 34 
3TP N6  HN62 SING N N 35 
3TP N23 O24  SING Y N 36 
3TP C28 S34  SING N N 37 
3TP S34 O35  DOUB N N 38 
3TP S34 O36  DOUB N N 39 
3TP S34 C37  SING N N 40 
3TP C37 H371 SING N N 41 
3TP C37 H372 SING N N 42 
3TP C37 H373 SING N N 43 
3TP C44 H441 SING N N 44 
3TP C44 H442 SING N N 45 
3TP C44 H443 SING N N 46 
3TP C10 H10A SING N N 47 
3TP C11 H11A SING N N 48 
3TP C12 H12A SING N N 49 
3TP C13 H13A SING N N 50 
# 
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 
3TP SMILES           ACDLabs              10.04 O=C(N1CCCC1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C                                                                                                 
3TP InChI            InChI                1.02b InChI=1/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1 
3TP InChIKey         InChI                1.02b SQCDMTZMCHZYGO-FZMZJTMJBV                                                                                                                         
3TP SMILES_CANONICAL CACTVS               3.341 C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O                                                                                      
3TP SMILES           CACTVS               3.341 C[CH]([CH](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O                                                                                         
3TP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1nc(no1)c2ccc(cc2)S(=O)(=O)C)[C@@H](C(=O)N3CCCC3)N                                                                                        
3TP SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O)N3CCCC3)N                                                                                                 
# 
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 
3TP "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine 
3TP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-yl-butan-1-one  
# 
