data_AVH # _chem_comp.id AVH _chem_comp.name "(1R,2R,4R)-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 2016-11-11 _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 AVH _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 AVH C1 C1 C 0 1 N N R 61.689 61.786 25.952 -1.542 -0.490 -0.261 C1 AVH 1 AVH C2 C2 C 0 1 N N N 62.576 62.998 26.011 -0.627 -1.639 0.168 C2 AVH 2 AVH C3 C3 C 0 1 N N N 62.104 64.049 26.967 0.782 -1.401 -0.380 C3 AVH 3 AVH C4 C4 C 0 1 N N R 61.429 63.460 28.156 1.327 -0.082 0.172 C4 AVH 4 AVH C5 C5 C 0 1 N N N 60.189 62.703 27.801 0.412 1.067 -0.256 C5 AVH 5 AVH C6 C6 C 0 1 N N R 60.250 62.041 26.306 -0.997 0.828 0.291 C6 AVH 6 AVH C7 C7 C 0 1 N N N 61.062 64.565 29.087 2.714 0.153 -0.367 C7 AVH 7 AVH C8 C8 C 0 1 N N N 62.017 65.473 29.427 3.727 0.264 0.457 C8 AVH 8 AVH O2 O1 O 0 1 N N N 59.660 62.864 25.353 -1.852 1.902 -0.109 O2 AVH 9 AVH H1 H1 H 0 1 N N N 61.704 61.430 24.911 -1.578 -0.441 -1.349 H1 AVH 10 AVH H3 H3 H 0 1 N N N 63.582 62.676 26.319 -0.591 -1.688 1.256 H3 AVH 11 AVH H4 H4 H 0 1 N N N 62.624 63.441 25.005 -1.015 -2.579 -0.226 H4 AVH 12 AVH H5 H5 H 0 1 N N N 62.971 64.636 27.305 1.434 -2.219 -0.075 H5 AVH 13 AVH H6 H6 H 0 1 N N N 61.394 64.709 26.447 0.745 -1.352 -1.468 H6 AVH 14 AVH H7 H7 H 0 1 N N N 62.128 62.780 28.665 1.363 -0.131 1.260 H7 AVH 15 AVH H8 H8 H 0 1 N N N 59.333 63.392 27.844 0.800 2.007 0.137 H8 AVH 16 AVH H9 H9 H 0 1 N N N 60.048 61.897 28.536 0.375 1.116 -1.345 H9 AVH 17 AVH H10 H10 H 0 1 N N N 59.723 61.077 26.357 -0.961 0.780 1.379 H10 AVH 18 AVH H11 H11 H 0 1 N N N 60.060 64.643 29.483 2.874 0.230 -1.432 H11 AVH 19 AVH H12 H12 H 0 1 N N N 61.777 66.283 30.100 3.567 0.186 1.522 H12 AVH 20 AVH H13 H13 H 0 1 N N N 63.015 65.384 29.024 4.721 0.432 0.071 H13 AVH 21 AVH H14 H14 H 0 1 N N N 58.752 63.019 25.586 -2.763 1.816 0.203 H14 AVH 22 AVH O1 O2 O 0 1 N N N 62.166 60.756 26.773 -2.858 -0.713 0.250 O1 AVH 23 AVH H2 H2 H 0 1 N N N 61.584 60.007 26.713 -3.266 -1.533 -0.059 H2 AVH 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 AVH O2 C6 SING N N 1 AVH C1 C2 SING N N 2 AVH C1 C6 SING N N 3 AVH C2 C3 SING N N 4 AVH C6 C5 SING N N 5 AVH C3 C4 SING N N 6 AVH C5 C4 SING N N 7 AVH C4 C7 SING N N 8 AVH C7 C8 DOUB N N 9 AVH C1 H1 SING N N 10 AVH C2 H3 SING N N 11 AVH C2 H4 SING N N 12 AVH C3 H5 SING N N 13 AVH C3 H6 SING N N 14 AVH C4 H7 SING N N 15 AVH C5 H8 SING N N 16 AVH C5 H9 SING N N 17 AVH C6 H10 SING N N 18 AVH C7 H11 SING N N 19 AVH C8 H12 SING N N 20 AVH C8 H13 SING N N 21 AVH O2 H14 SING N N 22 AVH C1 O1 SING N N 23 AVH 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 AVH SMILES ACDLabs 12.01 "C1(CCC(\C=C)CC1O)O" AVH 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-/m1/s1" AVH InChIKey InChI 1.03 BSJHRRSHDADBTA-OECOWPMFSA-N AVH SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CC[C@H](C[C@H]1O)C=C" AVH SMILES CACTVS 3.385 "O[CH]1CC[CH](C[CH]1O)C=C" AVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=C[C@@H]1CCC([C@@H](C1)O)O" AVH 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 AVH "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol" AVH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{R})-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 AVH "Create component" 2016-11-11 RCSB AVH "Modify formula" 2017-02-17 RCSB AVH "Initial release" 2017-10-11 RCSB #