data_ZAZ # _chem_comp.id ZAZ _chem_comp.name 5-cyclohexylpentan-1-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _chem_comp.pdbx_modified_date 2018-04-27 _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 170.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZAZ _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 2BDM _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 ZAZ C1 C1 C 0 1 N N N 95.194 36.050 15.024 -2.750 -1.309 0.091 C1 ZAZ 1 ZAZ C2 C2 C 0 1 N N N 95.165 35.396 16.408 -4.081 -0.741 -0.403 C2 ZAZ 2 ZAZ C3 C3 C 0 1 N N N 96.584 35.215 16.953 -4.332 0.618 0.254 C3 ZAZ 3 ZAZ C4 C4 C 0 1 N N N 97.319 36.557 16.994 -3.199 1.579 -0.113 C4 ZAZ 4 ZAZ C5 C5 C 0 1 N N N 97.346 37.199 15.604 -1.868 1.011 0.382 C5 ZAZ 5 ZAZ C6 C6 C 0 1 N N N 95.922 37.395 15.074 -1.617 -0.348 -0.276 C6 ZAZ 6 ZAZ C7 C7 C 0 1 N N N 95.953 38.042 13.688 -0.285 -0.916 0.219 C7 ZAZ 7 ZAZ C8 C8 C 0 1 N N N 94.551 38.520 13.302 0.859 -0.019 -0.256 C8 ZAZ 8 ZAZ C9 C9 C 0 1 N N N 94.469 39.110 11.893 2.191 -0.587 0.239 C9 ZAZ 9 ZAZ C10 C10 C 0 1 N N N 95.357 40.341 11.698 3.336 0.310 -0.236 C10 ZAZ 10 ZAZ C11 C11 C 0 1 N N N 94.758 41.235 10.610 4.668 -0.258 0.259 C11 ZAZ 11 ZAZ O1 O1 O 0 1 N N N 93.541 41.770 11.152 5.737 0.579 -0.185 O1 ZAZ 12 ZAZ H1O H1O H 0 1 N Y N 93.129 42.336 10.509 6.613 0.279 0.093 H1O ZAZ 13 ZAZ H11 H11 H 0 1 N N N 95.715 35.384 14.321 -2.786 -1.430 1.174 H11 ZAZ 14 ZAZ H12 H12 H 0 1 N N N 94.162 36.211 14.680 -2.571 -2.277 -0.377 H12 ZAZ 15 ZAZ H21 H21 H 0 1 N N N 94.593 36.035 17.097 -4.045 -0.619 -1.486 H21 ZAZ 16 ZAZ H22 H22 H 0 1 N N N 94.680 34.412 16.332 -4.888 -1.425 -0.141 H22 ZAZ 17 ZAZ H31 H31 H 0 1 N N N 96.531 34.801 17.971 -5.281 1.023 -0.098 H31 ZAZ 18 ZAZ H32 H32 H 0 1 N N N 97.135 34.520 16.303 -4.369 0.496 1.337 H32 ZAZ 19 ZAZ H41 H41 H 0 1 N N N 96.803 37.231 17.694 -3.163 1.701 -1.196 H41 ZAZ 20 ZAZ H42 H42 H 0 1 N N N 98.351 36.394 17.337 -3.378 2.547 0.355 H42 ZAZ 21 ZAZ H51 H51 H 0 1 N N N 97.846 38.177 15.667 -1.061 1.696 0.120 H51 ZAZ 22 ZAZ H52 H52 H 0 1 N N N 97.902 36.546 14.915 -1.904 0.889 1.464 H52 ZAZ 23 ZAZ H61 H61 H 0 1 N N N 95.381 38.062 15.761 -1.581 -0.226 -1.358 H61 ZAZ 24 ZAZ H71 H71 H 0 1 N N N 96.640 38.901 13.702 -0.289 -0.954 1.308 H71 ZAZ 25 ZAZ H72 H72 H 0 1 N N N 96.303 37.305 12.950 -0.149 -1.921 -0.180 H72 ZAZ 26 ZAZ H81 H81 H 0 1 N N N 93.864 37.663 13.360 0.863 0.019 -1.345 H81 ZAZ 27 ZAZ H82 H82 H 0 1 N N N 94.237 39.292 14.020 0.723 0.986 0.143 H82 ZAZ 28 ZAZ H91 H91 H 0 1 N N N 94.779 38.338 11.173 2.188 -0.626 1.328 H91 ZAZ 29 ZAZ H92 H92 H 0 1 N N N 93.426 39.398 11.695 2.328 -1.592 -0.160 H92 ZAZ 30 ZAZ H101 H101 H 0 0 N N N 95.418 40.903 12.642 3.340 0.348 -1.325 H101 ZAZ 31 ZAZ H102 H102 H 0 0 N N N 96.365 40.022 11.396 3.200 1.315 0.162 H102 ZAZ 32 ZAZ H111 H111 H 0 0 N N N 95.454 42.049 10.360 4.664 -0.297 1.348 H111 ZAZ 33 ZAZ H112 H112 H 0 0 N N N 94.545 40.645 9.707 4.805 -1.264 -0.140 H112 ZAZ 34 # 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 ZAZ C1 C2 SING N N 1 ZAZ C1 C6 SING N N 2 ZAZ C1 H11 SING N N 3 ZAZ C1 H12 SING N N 4 ZAZ C2 C3 SING N N 5 ZAZ C2 H21 SING N N 6 ZAZ C2 H22 SING N N 7 ZAZ C3 C4 SING N N 8 ZAZ C3 H31 SING N N 9 ZAZ C3 H32 SING N N 10 ZAZ C4 C5 SING N N 11 ZAZ C4 H41 SING N N 12 ZAZ C4 H42 SING N N 13 ZAZ C5 C6 SING N N 14 ZAZ C5 H51 SING N N 15 ZAZ C5 H52 SING N N 16 ZAZ C6 C7 SING N N 17 ZAZ C6 H61 SING N N 18 ZAZ C7 C8 SING N N 19 ZAZ C7 H71 SING N N 20 ZAZ C7 H72 SING N N 21 ZAZ C8 C9 SING N N 22 ZAZ C8 H81 SING N N 23 ZAZ C8 H82 SING N N 24 ZAZ C9 C10 SING N N 25 ZAZ C9 H91 SING N N 26 ZAZ C9 H92 SING N N 27 ZAZ C10 C11 SING N N 28 ZAZ C10 H101 SING N N 29 ZAZ C10 H102 SING N N 30 ZAZ C11 O1 SING N N 31 ZAZ C11 H111 SING N N 32 ZAZ C11 H112 SING N N 33 ZAZ H1O O1 SING N N 34 # 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 ZAZ SMILES ACDLabs 12.01 OCCCCCC1CCCCC1 ZAZ InChI InChI 1.03 InChI=1S/C11H22O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h11-12H,1-10H2 ZAZ InChIKey InChI 1.03 DOUCFSUZXLHVHJ-UHFFFAOYSA-N ZAZ SMILES_CANONICAL CACTVS 3.370 OCCCCCC1CCCCC1 ZAZ SMILES CACTVS 3.370 OCCCCCC1CCCCC1 ZAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCCCCO" ZAZ SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCCCCO" # 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 ZAZ "SYSTEMATIC NAME" ACDLabs 12.01 5-cyclohexylpentan-1-ol ZAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-cyclohexylpentan-1-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZAZ "Create component" 2012-12-17 RCSB ZAZ "Initial release" 2018-05-02 RCSB #