data_SNE # _chem_comp.id SNE _chem_comp.name Sabinene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-06 _chem_comp.pdbx_modified_date 2021-03-13 _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 136.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4RQL _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 SNE C6 C6 C 0 1 N N N 4.404 35.336 24.223 2.986 0.927 -0.363 C6 SNE 1 SNE C1 C1 C 0 1 N N N 4.041 36.385 24.938 1.921 0.211 -0.100 C1 SNE 2 SNE C7 C7 C 0 1 N N S 2.931 36.330 25.938 0.764 0.575 0.814 C7 SNE 3 SNE C9 C9 C 0 1 N N N 1.781 37.237 25.495 0.171 -0.515 1.708 C9 SNE 4 SNE C4 C4 C 0 1 N N N 4.715 37.727 24.805 1.567 -1.167 -0.648 C4 SNE 5 SNE C3 C3 C 0 1 N N N 3.964 38.618 25.792 0.036 -1.072 -0.863 C3 SNE 6 SNE C8 C8 C 0 1 N N R 2.860 37.770 26.427 -0.452 -0.239 0.338 C8 SNE 7 SNE C2 C2 C 0 1 N N N 2.507 37.943 27.899 -1.849 0.379 0.258 C2 SNE 8 SNE C C C 0 1 N N N 3.449 37.137 28.785 -1.826 1.567 -0.707 C SNE 9 SNE C5 C5 C 0 1 N N N 1.054 37.565 28.160 -2.842 -0.669 -0.247 C5 SNE 10 SNE H1 H1 H 0 1 N N N 3.893 34.393 24.350 3.111 1.898 0.093 H1 SNE 11 SNE H2 H2 H 0 1 N N N 5.212 35.421 23.511 3.741 0.544 -1.034 H2 SNE 12 SNE H4 H4 H 0 1 N N N 2.774 35.473 26.610 0.662 1.623 1.097 H4 SNE 13 SNE H5 H5 H 0 1 N N N 1.728 37.591 24.455 0.743 -1.436 1.824 H5 SNE 14 SNE H6 H6 H 0 1 N N N 0.764 37.061 25.874 -0.387 -0.196 2.588 H6 SNE 15 SNE H7 H7 H 0 1 N N N 5.780 37.658 25.073 2.079 -1.349 -1.592 H7 SNE 16 SNE H8 H8 H 0 1 N N N 4.652 38.982 26.569 -0.188 -0.560 -1.799 H8 SNE 17 SNE H9 H9 H 0 1 N N N 3.522 39.475 25.263 -0.415 -2.064 -0.851 H9 SNE 18 SNE H10 H10 H 0 1 N N N 2.631 39.006 28.153 -2.152 0.721 1.247 H10 SNE 19 SNE H11 H11 H 0 1 N N N 3.173 37.279 29.840 -1.118 2.314 -0.347 H11 SNE 20 SNE H12 H12 H 0 1 N N N 3.372 36.070 28.527 -1.523 1.225 -1.696 H12 SNE 21 SNE H13 H13 H 0 1 N N N 4.483 37.479 28.628 -2.821 2.008 -0.764 H13 SNE 22 SNE H14 H14 H 0 1 N N N 0.826 37.699 29.228 -2.859 -1.515 0.440 H14 SNE 23 SNE H15 H15 H 0 1 N N N 0.394 38.210 27.561 -3.838 -0.228 -0.304 H15 SNE 24 SNE H16 H16 H 0 1 N N N 0.893 36.514 27.880 -2.539 -1.010 -1.237 H16 SNE 25 SNE H3 H3 H 0 1 N N N 4.619 38.113 23.779 1.807 -1.944 0.078 H3 SNE 26 # # 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 SNE C6 C1 DOUB N N 1 SNE C4 C1 SING N N 2 SNE C4 C3 SING N N 3 SNE C1 C7 SING N N 4 SNE C9 C7 SING N N 5 SNE C9 C8 SING N N 6 SNE C3 C8 SING N N 7 SNE C7 C8 SING N N 8 SNE C8 C2 SING N N 9 SNE C2 C5 SING N N 10 SNE C2 C SING N N 11 SNE C6 H1 SING N N 12 SNE C6 H2 SING N N 13 SNE C7 H4 SING N N 14 SNE C9 H5 SING N N 15 SNE C9 H6 SING N N 16 SNE C4 H7 SING N N 17 SNE C3 H8 SING N N 18 SNE C3 H9 SING N N 19 SNE C2 H10 SING N N 20 SNE C H11 SING N N 21 SNE C H12 SING N N 22 SNE C H13 SING N N 23 SNE C5 H14 SING N N 24 SNE C5 H15 SING N N 25 SNE C5 H16 SING N N 26 SNE C4 H3 SING N N 27 # # 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 SNE SMILES ACDLabs 12.01 "C=C1/CCC2(C(C)C)CC12" SNE InChI InChI 1.03 "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1" SNE InChIKey InChI 1.03 NDVASEGYNIMXJL-UWVGGRQHSA-N SNE SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@]12CCC(=C)[C@@H]1C2" SNE SMILES CACTVS 3.385 "CC(C)[C]12CCC(=C)[CH]1C2" SNE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@]12CCC(=C)[C@@H]1C2" SNE SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C12CCC(=C)C1C2" # # 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 SNE "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" SNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,5S)-2-methylidene-5-propan-2-yl-bicyclo[3.1.0]hexane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNE "Create component" 2014-11-06 RCSB SNE "Initial release" 2015-01-28 RCSB SNE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SNE _pdbx_chem_comp_synonyms.name "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##