data_BVH # _chem_comp.id BVH _chem_comp.name "(1R,2R,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 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 BVH _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 BVH C1 C1 C 0 1 N N R 54.223 85.956 19.105 1.834 -0.222 0.102 C1 BVH 1 BVH C2 C2 C 0 1 N N N 53.694 86.109 20.506 0.994 -0.819 1.232 C2 BVH 2 BVH C3 C3 C 0 1 N N N 52.662 85.077 20.839 -0.378 -1.225 0.689 C3 BVH 3 BVH C4 C4 C 0 1 N N S 51.573 85.030 19.817 -1.087 0.007 0.123 C4 BVH 4 BVH C5 C5 C 0 1 N N N 52.109 84.837 18.432 -0.247 0.605 -1.008 C5 BVH 5 BVH C6 C6 C 0 1 N N R 53.109 85.895 18.109 1.125 1.010 -0.464 C6 BVH 6 BVH C7 C7 C 0 1 N N N 50.644 83.900 20.161 -2.438 -0.393 -0.412 C7 BVH 7 BVH C8 C8 C 0 1 N N N 50.198 83.782 21.438 -3.524 0.145 0.084 C8 BVH 8 BVH O1 O1 O 0 1 N N N 55.028 84.824 18.998 2.000 -1.193 -0.933 O1 BVH 9 BVH O2 O2 O 0 1 N N N 52.428 87.235 18.055 0.959 1.982 0.570 O2 BVH 10 BVH H1 H1 H 0 1 N N N 54.826 86.848 18.878 2.811 0.067 0.489 H1 BVH 11 BVH H2 H2 H 0 1 N N N 54.531 86.013 21.213 1.499 -1.697 1.635 H2 BVH 12 BVH H3 H3 H 0 1 N N N 53.242 87.107 20.607 0.867 -0.078 2.021 H3 BVH 13 BVH H4 H4 H 0 1 N N N 52.221 85.317 21.818 -0.251 -1.966 -0.101 H4 BVH 14 BVH H5 H5 H 0 1 N N N 53.147 84.091 20.887 -0.976 -1.651 1.494 H5 BVH 15 BVH H6 H6 H 0 1 N N N 51.010 85.975 19.852 -1.213 0.748 0.912 H6 BVH 16 BVH H7 H7 H 0 1 N N N 51.279 84.890 17.712 -0.120 -0.136 -1.797 H7 BVH 17 BVH H8 H8 H 0 1 N N N 52.591 83.850 18.364 -0.752 1.482 -1.411 H8 BVH 18 BVH H9 H9 H 0 1 N N N 53.537 85.682 17.118 1.723 1.436 -1.270 H9 BVH 19 BVH H10 H10 H 0 1 N N N 50.336 83.193 19.405 -2.510 -1.122 -1.205 H10 BVH 20 BVH H11 H11 H 0 1 N N N 49.530 82.976 21.704 -4.492 -0.141 -0.300 H11 BVH 21 BVH H12 H12 H 0 1 N N N 50.511 84.494 22.187 -3.452 0.875 0.876 H12 BVH 22 BVH H13 H13 H 0 1 N N N 55.731 84.874 19.635 2.444 -2.003 -0.645 H13 BVH 23 BVH H14 H14 H 0 1 N N N 53.067 87.907 17.849 1.789 2.285 0.962 H14 BVH 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 BVH O2 C6 SING N N 1 BVH C6 C5 SING N N 2 BVH C6 C1 SING N N 3 BVH C5 C4 SING N N 4 BVH O1 C1 SING N N 5 BVH C1 C2 SING N N 6 BVH C4 C7 SING N N 7 BVH C4 C3 SING N N 8 BVH C7 C8 DOUB N N 9 BVH C2 C3 SING N N 10 BVH C1 H1 SING N N 11 BVH C2 H2 SING N N 12 BVH C2 H3 SING N N 13 BVH C3 H4 SING N N 14 BVH C3 H5 SING N N 15 BVH C4 H6 SING N N 16 BVH C5 H7 SING N N 17 BVH C5 H8 SING N N 18 BVH C6 H9 SING N N 19 BVH C7 H10 SING N N 20 BVH C8 H11 SING N N 21 BVH C8 H12 SING N N 22 BVH O1 H13 SING N N 23 BVH O2 H14 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 BVH SMILES ACDLabs 12.01 "C1(CCC(\C=C)CC1O)O" BVH 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" BVH InChIKey InChI 1.03 BSJHRRSHDADBTA-XLPZGREQSA-N BVH SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CC[C@@H](C[C@H]1O)C=C" BVH SMILES CACTVS 3.385 "O[CH]1CC[CH](C[CH]1O)C=C" BVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=C[C@H]1CC[C@H]([C@@H](C1)O)O" BVH 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 BVH "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,4S)-4-ethenylcyclohexane-1,2-diol" BVH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R},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 BVH "Create component" 2016-11-11 RCSB BVH "Modify formula" 2017-02-17 RCSB BVH "Modify name" 2017-03-26 RCSB BVH "Initial release" 2017-10-11 RCSB #