data_ZE7 # _chem_comp.id ZE7 _chem_comp.name 6-cyclohexylhexan-1-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _chem_comp.pdbx_modified_date 2017-03-17 _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 184.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZE7 _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 1SHV _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 ZE7 O1 O1 O 0 1 N N N 30.543 28.730 3.272 6.496 0.045 -0.179 O1 ZE7 1 ZE7 C1 C1 C 0 1 N N N 29.588 28.534 4.324 5.253 0.586 0.272 C1 ZE7 2 ZE7 C2 C2 C 0 1 N N N 28.184 28.709 3.759 4.105 -0.304 -0.209 C2 ZE7 3 ZE7 C3 C3 C 0 1 N N N 27.190 28.835 4.904 2.773 0.275 0.273 C3 ZE7 4 ZE7 C4 C4 C 0 1 N N N 25.854 28.220 4.483 1.626 -0.615 -0.207 C4 ZE7 5 ZE7 C5 C5 C 0 1 N N N 25.199 27.571 5.699 0.294 -0.036 0.275 C5 ZE7 6 ZE7 C6 C6 C 0 1 N N N 23.874 28.281 6.000 -0.853 -0.926 -0.206 C6 ZE7 7 ZE7 C7 C7 C 0 1 N N N 23.271 27.727 7.296 -2.185 -0.346 0.276 C7 ZE7 8 ZE7 C8 C8 C 0 1 N N N 24.308 27.823 8.430 -3.321 -1.300 -0.097 C8 ZE7 9 ZE7 C9 C9 C 0 1 N N N 23.942 26.872 9.582 -4.653 -0.721 0.386 C9 ZE7 10 ZE7 C10 C10 C 0 1 N N N 22.437 26.558 9.560 -4.888 0.637 -0.278 C10 ZE7 11 ZE7 C11 C11 C 0 1 N N N 22.082 25.745 8.307 -3.752 1.591 0.095 C11 ZE7 12 ZE7 C12 C12 C 0 1 N N N 22.861 26.261 7.087 -2.420 1.012 -0.388 C12 ZE7 13 ZE7 H1O H1O H 0 1 N Y N 31.422 28.622 3.617 7.269 0.559 0.090 H1O ZE7 14 ZE7 H11 H11 H 0 1 N N N 29.696 27.520 4.736 5.248 0.628 1.361 H11 ZE7 15 ZE7 H12 H12 H 0 1 N N N 29.760 29.273 5.120 5.126 1.591 -0.131 H12 ZE7 16 ZE7 H21 H21 H 0 1 N N N 28.148 29.618 3.140 4.109 -0.346 -1.298 H21 ZE7 17 ZE7 H22 H22 H 0 1 N N N 27.925 27.835 3.143 4.231 -1.309 0.194 H22 ZE7 18 ZE7 H31 H31 H 0 1 N N N 27.577 28.305 5.787 2.769 0.317 1.362 H31 ZE7 19 ZE7 H32 H32 H 0 1 N N N 27.045 29.897 5.149 2.647 1.280 -0.130 H32 ZE7 20 ZE7 H41 H41 H 0 1 N N N 25.195 29.006 4.085 1.630 -0.657 -1.297 H41 ZE7 21 ZE7 H42 H42 H 0 1 N N N 26.027 27.459 3.707 1.752 -1.620 0.196 H42 ZE7 22 ZE7 H51 H51 H 0 1 N N N 25.007 26.508 5.490 0.290 0.007 1.364 H51 ZE7 23 ZE7 H52 H52 H 0 1 N N N 25.868 27.659 6.567 0.168 0.969 -0.128 H52 ZE7 24 ZE7 H61 H61 H 0 1 N N N 24.055 29.360 6.114 -0.849 -0.968 -1.295 H61 ZE7 25 ZE7 H62 H62 H 0 1 N N N 23.173 28.113 5.170 -0.727 -1.931 0.197 H62 ZE7 26 ZE7 H71 H71 H 0 1 N N N 22.383 28.318 7.566 -2.156 -0.221 1.359 H71 ZE7 27 ZE7 H81 H81 H 0 1 N N N 25.299 27.550 8.038 -3.350 -1.425 -1.179 H81 ZE7 28 ZE7 H82 H82 H 0 1 N N N 24.335 28.855 8.809 -3.153 -2.268 0.377 H82 ZE7 29 ZE7 H91 H91 H 0 1 N N N 24.509 25.936 9.473 -5.462 -1.401 0.120 H91 ZE7 30 ZE7 H92 H92 H 0 1 N N N 24.199 27.347 10.540 -4.624 -0.596 1.468 H92 ZE7 31 ZE7 H101 H101 H 0 0 N N N 22.174 25.977 10.456 -4.917 0.512 -1.361 H101 ZE7 32 ZE7 H102 H102 H 0 0 N N N 21.870 27.500 9.554 -5.837 1.050 0.065 H102 ZE7 33 ZE7 H111 H111 H 0 0 N N N 22.337 24.689 8.478 -3.920 2.559 -0.378 H111 ZE7 34 ZE7 H112 H112 H 0 0 N N N 21.003 25.835 8.111 -3.723 1.716 1.177 H112 ZE7 35 ZE7 H121 H121 H 0 0 N N N 22.225 26.186 6.192 -1.611 1.692 -0.122 H121 ZE7 36 ZE7 H122 H122 H 0 0 N N N 23.764 25.648 6.947 -2.449 0.887 -1.470 H122 ZE7 37 # 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 ZE7 O1 C1 SING N N 1 ZE7 C1 C2 SING N N 2 ZE7 C1 H11 SING N N 3 ZE7 C1 H12 SING N N 4 ZE7 C2 C3 SING N N 5 ZE7 C2 H21 SING N N 6 ZE7 C2 H22 SING N N 7 ZE7 C3 C4 SING N N 8 ZE7 C3 H31 SING N N 9 ZE7 C3 H32 SING N N 10 ZE7 C4 C5 SING N N 11 ZE7 C4 H41 SING N N 12 ZE7 C4 H42 SING N N 13 ZE7 C5 C6 SING N N 14 ZE7 C5 H51 SING N N 15 ZE7 C5 H52 SING N N 16 ZE7 C6 C7 SING N N 17 ZE7 C6 H61 SING N N 18 ZE7 C6 H62 SING N N 19 ZE7 C7 C8 SING N N 20 ZE7 C7 C12 SING N N 21 ZE7 C7 H71 SING N N 22 ZE7 C8 C9 SING N N 23 ZE7 C8 H81 SING N N 24 ZE7 C8 H82 SING N N 25 ZE7 C9 C10 SING N N 26 ZE7 C9 H91 SING N N 27 ZE7 C9 H92 SING N N 28 ZE7 C10 C11 SING N N 29 ZE7 C10 H101 SING N N 30 ZE7 C10 H102 SING N N 31 ZE7 C11 C12 SING N N 32 ZE7 C11 H111 SING N N 33 ZE7 C11 H112 SING N N 34 ZE7 C12 H121 SING N N 35 ZE7 C12 H122 SING N N 36 ZE7 H1O O1 SING N N 37 # 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 ZE7 SMILES ACDLabs 12.01 OCCCCCCC1CCCCC1 ZE7 InChI InChI 1.03 InChI=1S/C12H24O/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h12-13H,1-11H2 ZE7 InChIKey InChI 1.03 SRWKSFRBHIWJSD-UHFFFAOYSA-N ZE7 SMILES_CANONICAL CACTVS 3.370 OCCCCCCC1CCCCC1 ZE7 SMILES CACTVS 3.370 OCCCCCCC1CCCCC1 ZE7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCCCCCO" ZE7 SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCCCCCO" # 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 ZE7 "SYSTEMATIC NAME" ACDLabs 12.01 6-cyclohexylhexan-1-ol ZE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-cyclohexylhexan-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 ZE7 "Create component" 2012-12-18 RCSB ZE7 "Initial release" 2017-03-22 RCSB #