data_ODI # _chem_comp.id ODI _chem_comp.name "OCTANE-1,8-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,8-OCTANEDIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 146.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2DM5 _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 ODI OAA OAA O 0 1 N N N 51.725 21.066 42.419 5.544 -0.303 0.000 OAA ODI 1 ODI CAC CAC C 0 1 N N N 52.447 22.053 41.679 4.366 0.505 0.000 CAC ODI 2 ODI CAE CAE C 0 1 N N N 51.989 22.057 40.219 3.129 -0.397 0.000 CAE ODI 3 ODI CAG CAG C 0 1 N N N 51.160 23.302 39.904 1.867 0.469 0.000 CAG ODI 4 ODI CAI CAI C 0 1 N N N 49.876 23.326 40.737 0.631 -0.433 0.000 CAI ODI 5 ODI CAJ CAJ C 0 1 N N N 49.368 24.764 40.848 -0.631 0.433 0.000 CAJ ODI 6 ODI CAH CAH C 0 1 N N N 47.858 24.842 40.626 -1.867 -0.469 0.000 CAH ODI 7 ODI CAF CAF C 0 1 N N N 47.251 25.898 41.552 -3.129 0.397 0.000 CAF ODI 8 ODI CAD CAD C 0 1 N N N 46.207 26.734 40.809 -4.366 -0.505 0.000 CAD ODI 9 ODI OAB OAB O 0 1 N N N 46.073 28.000 41.458 -5.544 0.303 0.000 OAB ODI 10 ODI HAA HAA H 0 1 N N N 51.565 20.310 41.867 6.298 0.302 0.000 HAA ODI 11 ODI HAC1 1HAC H 0 0 N N N 53.521 21.818 41.719 4.356 1.134 0.890 HAC1 ODI 12 ODI HAC2 2HAC H 0 0 N N N 52.262 23.044 42.120 4.356 1.134 -0.890 HAC2 ODI 13 ODI HAE1 1HAE H 0 0 N N N 51.364 21.168 40.046 3.138 -1.026 -0.890 HAE1 ODI 14 ODI HAE2 2HAE H 0 0 N N N 52.875 22.044 39.567 3.138 -1.026 0.890 HAE2 ODI 15 ODI HAG1 1HAG H 0 0 N N N 50.889 23.285 38.838 1.858 1.098 0.890 HAG1 ODI 16 ODI HAG2 2HAG H 0 0 N N N 51.755 24.197 40.137 1.858 1.098 -0.890 HAG2 ODI 17 ODI HAI1 1HAI H 0 0 N N N 50.084 22.932 41.743 0.640 -1.062 -0.890 HAI1 ODI 18 ODI HAI2 2HAI H 0 0 N N N 49.111 22.703 40.250 0.640 -1.062 0.890 HAI2 ODI 19 ODI HAJ1 1HAJ H 0 0 N N N 49.864 25.368 40.074 -0.640 1.062 0.890 HAJ1 ODI 20 ODI HAJ2 2HAJ H 0 0 N N N 49.599 25.145 41.854 -0.640 1.062 -0.890 HAJ2 ODI 21 ODI HAH1 1HAH H 0 0 N N N 47.408 23.863 40.847 -1.858 -1.098 -0.890 HAH1 ODI 22 ODI HAH2 2HAH H 0 0 N N N 47.657 25.116 39.580 -1.858 -1.098 0.890 HAH2 ODI 23 ODI HAF1 1HAF H 0 0 N N N 48.053 26.564 41.903 -3.138 1.026 0.890 HAF1 ODI 24 ODI HAF2 2HAF H 0 0 N N N 46.769 25.395 42.403 -3.138 1.026 -0.890 HAF2 ODI 25 ODI HAD1 1HAD H 0 0 N N N 45.240 26.210 40.816 -4.356 -1.134 -0.890 HAD1 ODI 26 ODI HAD2 2HAD H 0 0 N N N 46.529 26.885 39.768 -4.356 -1.134 0.890 HAD2 ODI 27 ODI HAB HAB H 0 1 N N N 46.043 27.872 42.399 -6.298 -0.302 0.000 HAB ODI 28 # # 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 ODI OAA CAC SING N N 1 ODI OAA HAA SING N N 2 ODI CAC CAE SING N N 3 ODI CAC HAC1 SING N N 4 ODI CAC HAC2 SING N N 5 ODI CAE CAG SING N N 6 ODI CAE HAE1 SING N N 7 ODI CAE HAE2 SING N N 8 ODI CAG CAI SING N N 9 ODI CAG HAG1 SING N N 10 ODI CAG HAG2 SING N N 11 ODI CAI CAJ SING N N 12 ODI CAI HAI1 SING N N 13 ODI CAI HAI2 SING N N 14 ODI CAJ CAH SING N N 15 ODI CAJ HAJ1 SING N N 16 ODI CAJ HAJ2 SING N N 17 ODI CAH CAF SING N N 18 ODI CAH HAH1 SING N N 19 ODI CAH HAH2 SING N N 20 ODI CAF CAD SING N N 21 ODI CAF HAF1 SING N N 22 ODI CAF HAF2 SING N N 23 ODI CAD OAB SING N N 24 ODI CAD HAD1 SING N N 25 ODI CAD HAD2 SING N N 26 ODI OAB HAB 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 ODI SMILES ACDLabs 10.04 OCCCCCCCCO ODI SMILES_CANONICAL CACTVS 3.341 OCCCCCCCCO ODI SMILES CACTVS 3.341 OCCCCCCCCO ODI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCO)CCCO" ODI SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCO)CCCO" ODI InChI InChI 1.03 "InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2" ODI InChIKey InChI 1.03 OEIJHBUUFURJLI-UHFFFAOYSA-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 ODI "SYSTEMATIC NAME" ACDLabs 10.04 "octane-1,8-diol" ODI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "octane-1,8-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 ODI "Create component" 2006-04-23 RCSB ODI "Modify descriptor" 2011-06-04 RCSB ODI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ODI _pdbx_chem_comp_synonyms.name "1,8-OCTANEDIOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##