data_8MD # _chem_comp.id 8MD _chem_comp.name "(1S,2S,4S)-4-ethenylcyclohexane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-17 _chem_comp.pdbx_modified_date 2017-10-06 _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 142.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MD _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 5TNJ _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 8MD C1 C1 C 0 1 N N S 61.053 61.621 26.535 1.542 -0.490 -0.261 C1 8MD 1 8MD C2 C2 C 0 1 N N N 60.540 62.332 27.754 0.627 -1.639 0.167 C2 8MD 2 8MD C3 C3 C 0 1 N N N 61.029 63.738 27.891 -0.782 -1.401 -0.380 C3 8MD 3 8MD C4 C4 C 0 1 N N S 62.445 63.835 27.440 -1.327 -0.082 0.172 C4 8MD 4 8MD C5 C5 C 0 1 N N N 62.609 63.511 25.982 -0.412 1.067 -0.256 C5 8MD 5 8MD C6 C6 C 0 1 N N S 61.433 62.527 25.410 0.997 0.828 0.291 C6 8MD 6 8MD C7 C7 C 0 1 N N N 62.894 65.238 27.677 -2.714 0.153 -0.367 C7 8MD 7 8MD C8 C8 C 0 1 N N N 62.827 65.756 28.937 -3.727 0.264 0.457 C8 8MD 8 8MD O2 O1 O 0 1 N N N 60.309 63.210 24.956 1.852 1.902 -0.109 O2 8MD 9 8MD H1 H1 H 0 1 N N N 60.226 60.996 26.168 1.578 -0.441 -1.349 H1 8MD 10 8MD H3 H3 H 0 1 N N N 59.441 62.351 27.706 1.015 -2.579 -0.226 H3 8MD 11 8MD H4 H4 H 0 1 N N N 60.858 61.767 28.643 0.591 -1.688 1.256 H4 8MD 12 8MD H5 H5 H 0 1 N N N 60.961 64.045 28.945 -0.745 -1.352 -1.468 H5 8MD 13 8MD H6 H6 H 0 1 N N N 60.405 64.402 27.275 -1.434 -2.219 -0.075 H6 8MD 14 8MD H7 H7 H 0 1 N N N 63.065 63.149 28.035 -1.363 -0.131 1.260 H7 8MD 15 8MD H8 H8 H 0 1 N N N 63.581 63.015 25.840 -0.375 1.116 -1.345 H8 8MD 16 8MD H9 H9 H 0 1 N N N 62.589 64.450 25.410 -0.800 2.007 0.137 H9 8MD 17 8MD H10 H10 H 0 1 N N N 61.873 61.928 24.599 0.961 0.780 1.379 H10 8MD 18 8MD H11 H11 H 0 1 N N N 63.268 65.837 26.860 -2.874 0.230 -1.432 H11 8MD 19 8MD H12 H12 H 0 1 N N N 63.149 66.770 29.122 -3.567 0.186 1.522 H12 8MD 20 8MD H13 H13 H 0 1 N N N 62.452 65.152 29.750 -4.721 0.432 0.071 H13 8MD 21 8MD H14 H14 H 0 1 N N N 59.666 62.587 24.638 2.763 1.816 0.203 H14 8MD 22 8MD O1 O2 O 0 1 N N N 62.166 60.756 26.773 2.858 -0.713 0.250 O1 8MD 23 8MD H2 H2 H 0 1 N N N 61.960 60.163 27.486 3.266 -1.533 -0.059 H2 8MD 24 # 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 8MD O2 C6 SING N N 1 8MD C6 C5 SING N N 2 8MD C6 C1 SING N N 3 8MD C5 C4 SING N N 4 8MD C1 C2 SING N N 5 8MD C4 C7 SING N N 6 8MD C4 C3 SING N N 7 8MD C7 C8 DOUB N N 8 8MD C2 C3 SING N N 9 8MD C1 H1 SING N N 10 8MD C2 H3 SING N N 11 8MD C2 H4 SING N N 12 8MD C3 H5 SING N N 13 8MD C3 H6 SING N N 14 8MD C4 H7 SING N N 15 8MD C5 H8 SING N N 16 8MD C5 H9 SING N N 17 8MD C6 H10 SING N N 18 8MD C7 H11 SING N N 19 8MD C8 H12 SING N N 20 8MD C8 H13 SING N N 21 8MD O2 H14 SING N N 22 8MD C1 O1 SING N N 23 8MD O1 H2 SING N N 24 # 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 8MD SMILES ACDLabs 12.01 "C1(CCC(\C=C)CC1O)O" 8MD InChI InChI 1.03 "InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8-/m0/s1" 8MD InChIKey InChI 1.03 BSJHRRSHDADBTA-RNJXMRFFSA-N 8MD SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CC[C@@H](C[C@@H]1O)C=C" 8MD SMILES CACTVS 3.385 "O[CH]1CC[CH](C[CH]1O)C=C" 8MD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=C[C@H]1CCC([C@H](C1)O)O" 8MD SMILES "OpenEye OEToolkits" 2.0.6 "C=CC1CCC(C(C1)O)O" # 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 8MD "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,4S)-4-ethenylcyclohexane-1,2-diol" 8MD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{S})-4-ethenylcyclohexane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8MD "Modify formula" 2017-02-17 RCSB 8MD "Initial release" 2017-10-11 RCSB #