data_A9V # _chem_comp.id A9V _chem_comp.name "(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-27 _chem_comp.pdbx_modified_date 2015-05-22 _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 264.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9V _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 4ZHK _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 A9V O1 O1 O 0 1 N N N -45.007 112.071 -36.020 -4.577 -0.996 1.168 O1 A9V 1 A9V C2 C1 C 0 1 N N R -43.900 112.245 -36.898 -3.657 0.013 0.748 C2 A9V 2 A9V C1 C2 C 0 1 N N N -43.425 110.836 -37.264 -4.283 0.837 -0.379 C1 A9V 3 A9V C C3 C 0 1 N N N -44.485 110.009 -37.955 -5.498 1.596 0.159 C A9V 4 A9V O O2 O 0 1 N N N -45.418 109.513 -37.030 -6.083 2.366 -0.893 O A9V 5 A9V C3 C4 C 0 1 Y N N -42.779 113.001 -36.205 -2.391 -0.637 0.250 C3 A9V 6 A9V C15 C5 C 0 1 Y N N -41.708 113.540 -36.928 -1.163 -0.083 0.558 C15 A9V 7 A9V C7 C6 C 0 1 Y N N -40.657 114.201 -36.253 0.001 -0.683 0.101 C7 A9V 8 A9V C6 C7 C 0 1 Y N N -40.718 114.365 -34.889 -0.071 -1.837 -0.666 C6 A9V 9 A9V C5 C8 C 0 1 Y N N -41.792 113.853 -34.189 -1.301 -2.387 -0.971 C5 A9V 10 A9V C4 C9 C 0 1 Y N N -42.802 113.168 -34.834 -2.460 -1.791 -0.509 C4 A9V 11 A9V O2 O3 O 0 1 N N N -39.546 114.710 -36.915 1.210 -0.140 0.402 O2 A9V 12 A9V C8 C10 C 0 1 N N N -39.443 114.590 -38.324 2.366 -0.810 -0.103 C8 A9V 13 A9V C9 C11 C 0 1 N N N -38.061 114.133 -38.663 3.624 -0.058 0.335 C9 A9V 14 A9V C14 C12 C 0 1 N N N -38.025 112.595 -38.671 4.864 -0.842 -0.098 C14 A9V 15 A9V C13 C13 C 0 1 N N N -36.878 111.983 -39.452 6.122 -0.089 0.340 C13 A9V 16 A9V C12 C14 C 0 1 N N N -36.832 112.545 -40.814 6.141 1.295 -0.310 C12 A9V 17 A9V C11 C15 C 0 1 N N N -36.565 114.010 -40.745 4.901 2.079 0.123 C11 A9V 18 A9V C10 C16 C 0 1 N N N -37.671 114.752 -40.016 3.643 1.327 -0.315 C10 A9V 19 A9V H1 H1 H 0 1 N N N -45.343 112.921 -35.760 -4.830 -1.614 0.469 H1 A9V 20 A9V H2 H2 H 0 1 N N N -44.199 112.781 -37.811 -3.423 0.666 1.589 H2 A9V 21 A9V H3 H3 H 0 1 N N N -43.124 110.318 -36.341 -3.550 1.548 -0.760 H3 A9V 22 A9V H4 H4 H 0 1 N N N -42.558 110.923 -37.935 -4.598 0.172 -1.184 H4 A9V 23 A9V H5 H5 H 0 1 N N N -45.008 110.637 -38.692 -6.231 0.885 0.540 H5 A9V 24 A9V H6 H6 H 0 1 N N N -44.004 109.164 -38.469 -5.183 2.261 0.964 H6 A9V 25 A9V H7 H7 H 0 1 N N N -46.073 108.998 -37.486 -6.860 2.874 -0.623 H7 A9V 26 A9V H8 H8 H 0 1 N N N -41.685 113.450 -38.004 -1.110 0.815 1.155 H8 A9V 27 A9V H9 H9 H 0 1 N N N -39.931 114.891 -34.369 0.834 -2.306 -1.023 H9 A9V 28 A9V H10 H10 H 0 1 N N N -41.843 113.991 -33.119 -1.357 -3.286 -1.567 H10 A9V 29 A9V H11 H11 H 0 1 N N N -43.620 112.758 -34.260 -3.420 -2.225 -0.745 H11 A9V 30 A9V H12 H12 H 0 1 N N N -39.637 115.565 -38.794 2.396 -1.827 0.288 H12 A9V 31 A9V H13 H13 H 0 1 N N N -40.176 113.855 -38.688 2.322 -0.841 -1.192 H13 A9V 32 A9V H14 H14 H 0 1 N N N -37.362 114.497 -37.896 3.623 0.051 1.420 H14 A9V 33 A9V H15 H15 H 0 1 N N N -38.967 112.234 -39.110 4.851 -1.828 0.366 H15 A9V 34 A9V H16 H16 H 0 1 N N N -37.950 112.250 -37.629 4.865 -0.950 -1.183 H16 A9V 35 A9V H17 H17 H 0 1 N N N -37.020 110.894 -39.513 6.122 0.019 1.425 H17 A9V 36 A9V H18 H18 H 0 1 N N N -35.931 112.201 -38.937 7.006 -0.648 0.032 H18 A9V 37 A9V H19 H19 H 0 1 N N N -37.797 112.372 -41.313 7.037 1.832 0.002 H19 A9V 38 A9V H20 H20 H 0 1 N N N -36.030 112.054 -41.385 6.142 1.187 -1.395 H20 A9V 39 A9V H21 H21 H 0 1 N N N -35.616 114.174 -40.213 4.900 2.188 1.207 H21 A9V 40 A9V H22 H22 H 0 1 N N N -36.485 114.406 -41.768 4.914 3.066 -0.341 H22 A9V 41 A9V H23 H23 H 0 1 N N N -37.335 115.784 -39.839 3.644 1.219 -1.400 H23 A9V 42 A9V H24 H24 H 0 1 N N N -38.562 114.762 -40.660 2.759 1.885 -0.007 H24 A9V 43 # 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 A9V C12 C11 SING N N 1 A9V C12 C13 SING N N 2 A9V C11 C10 SING N N 3 A9V C10 C9 SING N N 4 A9V C13 C14 SING N N 5 A9V C14 C9 SING N N 6 A9V C9 C8 SING N N 7 A9V C8 O2 SING N N 8 A9V C C1 SING N N 9 A9V C O SING N N 10 A9V C1 C2 SING N N 11 A9V C15 C7 DOUB Y N 12 A9V C15 C3 SING Y N 13 A9V O2 C7 SING N N 14 A9V C2 C3 SING N N 15 A9V C2 O1 SING N N 16 A9V C7 C6 SING Y N 17 A9V C3 C4 DOUB Y N 18 A9V C6 C5 DOUB Y N 19 A9V C4 C5 SING Y N 20 A9V O1 H1 SING N N 21 A9V C2 H2 SING N N 22 A9V C1 H3 SING N N 23 A9V C1 H4 SING N N 24 A9V C H5 SING N N 25 A9V C H6 SING N N 26 A9V O H7 SING N N 27 A9V C15 H8 SING N N 28 A9V C6 H9 SING N N 29 A9V C5 H10 SING N N 30 A9V C4 H11 SING N N 31 A9V C8 H12 SING N N 32 A9V C8 H13 SING N N 33 A9V C9 H14 SING N N 34 A9V C14 H15 SING N N 35 A9V C14 H16 SING N N 36 A9V C13 H17 SING N N 37 A9V C13 H18 SING N N 38 A9V C12 H19 SING N N 39 A9V C12 H20 SING N N 40 A9V C11 H21 SING N N 41 A9V C11 H22 SING N N 42 A9V C10 H23 SING N N 43 A9V C10 H24 SING N N 44 # 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 A9V SMILES ACDLabs 12.01 "OC(c1cccc(c1)OCC2CCCCC2)CCO" A9V InChI InChI 1.03 "InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m1/s1" A9V InChIKey InChI 1.03 JEPZJYPEDPLQFU-MRXNPFEDSA-N A9V SMILES_CANONICAL CACTVS 3.385 "OCC[C@@H](O)c1cccc(OCC2CCCCC2)c1" A9V SMILES CACTVS 3.385 "OCC[CH](O)c1cccc(OCC2CCCCC2)c1" A9V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCO)O" A9V SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)OCC2CCCCC2)C(CCO)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 A9V "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol" A9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-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 A9V "Create component" 2015-04-27 RCSB A9V "Initial release" 2015-05-27 RCSB #