data_OX7 # _chem_comp.id OX7 _chem_comp.name "TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-22 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 241.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OX7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 OX7 C1 C1 C 0 1 Y N N 29.644 32.827 -37.883 4.282 -1.360 -0.528 C1 OX7 1 OX7 O12 O12 O 0 1 N N N 26.508 30.581 -40.191 -1.464 0.702 -0.882 O12 OX7 2 OX7 C8 C8 C 0 1 N N N 26.113 31.670 -39.850 -1.242 -0.133 -0.028 C8 OX7 3 OX7 O9 O9 O 0 1 N N N 24.819 31.712 -39.179 -2.260 -0.827 0.515 O9 OX7 4 OX7 C10 C10 C 0 1 N N N 24.230 30.477 -38.660 -3.595 -0.526 0.032 C10 OX7 5 OX7 C14 C14 C 0 1 N N N 24.556 29.236 -39.483 -3.667 -0.799 -1.472 C14 OX7 6 OX7 C13 C13 C 0 1 N N N 22.714 30.608 -38.602 -4.612 -1.408 0.759 C13 OX7 7 OX7 C11 C11 C 0 1 N N N 24.716 30.200 -37.251 -3.914 0.947 0.298 C11 OX7 8 OX7 N7 N7 N 0 1 N N N 26.890 32.611 -40.339 0.023 -0.364 0.377 N7 OX7 9 OX7 C6 C6 C 0 1 N N S 27.329 33.981 -40.287 1.130 0.392 -0.214 C6 OX7 10 OX7 C15 C15 C 0 1 N N N 26.613 35.247 -40.744 1.292 1.721 0.526 C15 OX7 11 OX7 C17 C17 C 0 1 N N N 25.854 35.101 -42.063 2.449 2.510 -0.090 C17 OX7 12 OX7 C16 C16 C 0 1 N N N 27.752 36.218 -41.011 0.000 2.532 0.407 C16 OX7 13 OX7 C3 C3 C 0 1 Y N N 28.140 33.908 -39.076 2.402 -0.407 -0.096 C3 OX7 14 OX7 O2 O2 O 0 1 Y N N 28.942 32.803 -39.164 3.318 -0.590 -1.062 O2 OX7 15 OX7 N5 N5 N 0 1 Y N N 29.224 33.895 -37.175 3.941 -1.616 0.702 N5 OX7 16 OX7 N4 N4 N 0 1 Y N N 28.255 34.575 -37.915 2.816 -1.046 0.961 N4 OX7 17 OX7 H1 H1 H 0 1 N N N 30.379 32.107 -37.556 5.174 -1.707 -1.030 H1 OX7 18 OX7 H141 1H14 H 0 0 N N N 24.635 29.510 -40.545 -3.440 -1.848 -1.662 H141 OX7 19 OX7 H142 2H14 H 0 0 N N N 25.512 28.811 -39.143 -4.670 -0.573 -1.835 H142 OX7 20 OX7 H143 3H14 H 0 0 N N N 23.757 28.491 -39.355 -2.943 -0.171 -1.990 H143 OX7 21 OX7 H131 1H13 H 0 0 N N N 22.388 30.640 -37.552 -4.561 -1.213 1.830 H131 OX7 22 OX7 H132 2H13 H 0 0 N N N 22.407 31.534 -39.109 -5.615 -1.182 0.396 H132 OX7 23 OX7 H133 3H13 H 0 0 N N N 22.252 29.745 -39.103 -4.385 -2.457 0.569 H133 OX7 24 OX7 H111 1H11 H 0 0 N N N 25.814 30.133 -37.248 -3.190 1.575 -0.220 H111 OX7 25 OX7 H112 2H11 H 0 0 N N N 24.397 31.016 -36.586 -4.917 1.173 -0.065 H112 OX7 26 OX7 H113 3H11 H 0 0 N N N 24.290 29.250 -36.897 -3.863 1.141 1.370 H113 OX7 27 OX7 HN7 HN7 H 0 1 N N N 27.409 32.183 -41.079 0.199 -1.031 1.059 HN7 OX7 28 OX7 H6 H6 H 0 1 N N N 27.754 34.313 -41.246 0.918 0.585 -1.265 H6 OX7 29 OX7 H15 H15 H 0 1 N N N 25.872 35.542 -39.986 1.504 1.528 1.578 H15 OX7 30 OX7 H171 1H17 H 0 0 N N N 24.773 35.066 -41.863 2.237 2.703 -1.142 H171 OX7 31 OX7 H172 2H17 H 0 0 N N N 26.079 35.960 -42.712 2.564 3.457 0.437 H172 OX7 32 OX7 H173 3H17 H 0 0 N N N 26.164 34.172 -42.563 3.369 1.933 -0.005 H173 OX7 33 OX7 H161 1H16 H 0 0 N N N 27.790 36.453 -42.085 -0.824 1.970 0.846 H161 OX7 34 OX7 H162 2H16 H 0 0 N N N 27.586 37.143 -40.440 0.116 3.479 0.934 H162 OX7 35 OX7 H163 3H16 H 0 0 N N N 28.703 35.761 -40.702 -0.212 2.725 -0.645 H163 OX7 36 # 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 OX7 C1 O2 SING Y N 1 OX7 C1 N5 DOUB Y N 2 OX7 C1 H1 SING N N 3 OX7 O12 C8 DOUB N N 4 OX7 C8 N7 SING N N 5 OX7 C8 O9 SING N N 6 OX7 O9 C10 SING N N 7 OX7 C10 C14 SING N N 8 OX7 C10 C13 SING N N 9 OX7 C10 C11 SING N N 10 OX7 C14 H141 SING N N 11 OX7 C14 H142 SING N N 12 OX7 C14 H143 SING N N 13 OX7 C13 H131 SING N N 14 OX7 C13 H132 SING N N 15 OX7 C13 H133 SING N N 16 OX7 C11 H111 SING N N 17 OX7 C11 H112 SING N N 18 OX7 C11 H113 SING N N 19 OX7 N7 C6 SING N N 20 OX7 N7 HN7 SING N N 21 OX7 C6 C15 SING N N 22 OX7 C6 C3 SING N N 23 OX7 C6 H6 SING N N 24 OX7 C15 C17 SING N N 25 OX7 C15 C16 SING N N 26 OX7 C15 H15 SING N N 27 OX7 C17 H171 SING N N 28 OX7 C17 H172 SING N N 29 OX7 C17 H173 SING N N 30 OX7 C16 H161 SING N N 31 OX7 C16 H162 SING N N 32 OX7 C16 H163 SING N N 33 OX7 C3 O2 SING Y N 34 OX7 C3 N4 DOUB Y N 35 OX7 N5 N4 SING Y N 36 # 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 OX7 SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NC(c1nnco1)C(C)C" OX7 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)OC(C)(C)C)c1ocnn1" OX7 SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)OC(C)(C)C)c1ocnn1" OX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](c1nnco1)NC(=O)OC(C)(C)C" OX7 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(c1nnco1)NC(=O)OC(C)(C)C" OX7 InChI InChI 1.03 "InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m0/s1" OX7 InChIKey InChI 1.03 PARUDDGQWSBIIO-QMMMGPOBSA-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 OX7 "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl [(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate" OX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OX7 "Create component" 2007-05-22 RCSB OX7 "Modify descriptor" 2011-06-04 RCSB #