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 2011-06-04 _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 Y N 7 3TP C10 N4 SING Y N 8 3TP C10 H10 SING N N 9 3TP C11 C12 SING Y N 10 3TP C11 H11 SING N N 11 3TP C12 C13 SING Y N 12 3TP C12 H12 SING N N 13 3TP C13 N4 SING Y 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 Y 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 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" 3TP InChI InChI 1.03 "InChI=1S/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 1.03 SQCDMTZMCHZYGO-FZMZJTMJSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3TP "Create component" 2006-06-29 RCSB 3TP "Modify aromatic_flag" 2011-06-04 RCSB 3TP "Modify descriptor" 2011-06-04 RCSB #