data_KKJ # _chem_comp.id KKJ _chem_comp.name "(2S,3R)-2-hexyl-3-hydroxynonanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-29 _chem_comp.pdbx_modified_date 2011-08-05 _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 258.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKJ _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 3T2V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KKJ O1 O1 O 0 1 N N N -33.951 -17.352 -41.219 0.696 2.005 -0.116 O1 KKJ 1 KKJ C2 C2 C 0 1 N N R -34.033 -18.454 -40.311 0.711 0.620 0.236 C2 KKJ 2 KKJ C3 C3 C 0 1 N N S -34.528 -19.733 -41.062 -0.559 -0.054 -0.287 C3 KKJ 3 KKJ C4 C4 C 0 1 N N N -36.010 -19.520 -41.433 -0.542 -1.514 0.085 C4 KKJ 4 KKJ O5 O5 O 0 1 N N N -36.645 -18.541 -40.957 -1.563 -2.309 -0.273 O5 KKJ 5 KKJ O6 O6 O 0 1 N N N -36.604 -20.310 -42.212 0.389 -1.969 0.705 O6 KKJ 6 KKJ C7 C7 C 0 1 N N N -32.679 -18.628 -39.605 1.938 -0.051 -0.386 C7 KKJ 7 KKJ C8 C8 C 0 1 N N N -32.845 -19.228 -38.198 3.209 0.538 0.231 C8 KKJ 8 KKJ C9 C9 C 0 1 N N N -31.782 -20.277 -37.822 4.435 -0.133 -0.391 C9 KKJ 9 KKJ C10 C10 C 0 1 N N N -31.705 -21.447 -38.813 5.706 0.456 0.225 C10 KKJ 10 KKJ C11 C11 C 0 1 N N N -31.995 -22.798 -38.176 6.932 -0.215 -0.397 C11 KKJ 11 KKJ C12 C12 C 0 1 N N N -32.483 -23.783 -39.228 8.203 0.373 0.219 C12 KKJ 12 KKJ C13 C13 C 0 1 N N N -33.593 -20.105 -42.256 -1.785 0.617 0.335 C13 KKJ 13 KKJ C14 C14 C 0 1 N N N -33.936 -21.346 -43.104 -3.056 0.029 -0.281 C14 KKJ 14 KKJ C15 C15 C 0 1 N N N -34.430 -22.607 -42.352 -4.282 0.700 0.340 C15 KKJ 15 KKJ C16 C16 C 0 1 N N N -35.690 -23.202 -42.977 -5.553 0.111 -0.276 C16 KKJ 16 KKJ C17 C17 C 0 1 N N N -35.872 -24.674 -42.620 -6.779 0.782 0.346 C17 KKJ 17 KKJ C18 C18 C 0 1 N N N -35.765 -25.528 -43.877 -8.050 0.193 -0.270 C18 KKJ 18 KKJ HO1 HO1 H 0 1 N N N -33.650 -16.580 -40.754 0.658 2.168 -1.069 HO1 KKJ 19 KKJ H2 H2 H 0 1 N N N -34.778 -18.261 -39.525 0.754 0.522 1.321 H2 KKJ 20 KKJ H3 H3 H 0 1 N N N -34.472 -20.620 -40.414 -0.601 0.045 -1.372 H3 KKJ 21 KKJ HO5 HO5 H 0 1 N N N -37.537 -18.553 -41.284 -1.508 -3.238 -0.012 HO5 KKJ 22 KKJ H7 H7 H 0 1 N N N -32.051 -19.303 -40.205 1.903 -1.123 -0.192 H7 KKJ 23 KKJ H7A H7A H 0 1 N N N -32.198 -17.643 -39.515 1.941 0.124 -1.462 H7A KKJ 24 KKJ H8 H8 H 0 1 N N N -32.778 -18.405 -37.471 3.243 1.610 0.037 H8 KKJ 25 KKJ H8A H8A H 0 1 N N N -33.830 -19.716 -38.154 3.205 0.363 1.306 H8A KKJ 26 KKJ H9 H9 H 0 1 N N N -30.801 -19.780 -37.801 4.400 -1.205 -0.197 H9 KKJ 27 KKJ H9A H9A H 0 1 N N N -32.035 -20.682 -36.831 4.438 0.041 -1.467 H9A KKJ 28 KKJ H10 H10 H 0 1 N N N -32.448 -21.275 -39.606 5.741 1.528 0.031 H10 KKJ 29 KKJ H10A H10A H 0 0 N N N -30.688 -21.476 -39.232 5.702 0.281 1.301 H10A KKJ 30 KKJ H11 H11 H 0 1 N N N -31.074 -23.186 -37.716 6.897 -1.287 -0.203 H11 KKJ 31 KKJ H11A H11A H 0 0 N N N -32.772 -22.676 -37.407 6.935 -0.041 -1.473 H11A KKJ 32 KKJ H12 H12 H 0 1 N N N -32.689 -24.754 -38.754 8.238 1.445 0.025 H12 KKJ 33 KKJ H12A H12A H 0 0 N N N -33.404 -23.399 -39.691 8.200 0.199 1.295 H12A KKJ 34 KKJ H12B H12B H 0 0 N N N -31.709 -23.908 -40.000 9.077 -0.105 -0.224 H12B KKJ 35 KKJ H13 H13 H 0 1 N N N -33.604 -19.245 -42.942 -1.788 0.443 1.411 H13 KKJ 36 KKJ H13A H13A H 0 0 N N N -32.596 -20.284 -41.828 -1.750 1.689 0.141 H13A KKJ 37 KKJ H14 H14 H 0 1 N N N -34.739 -21.050 -43.795 -3.053 0.203 -1.357 H14 KKJ 38 KKJ H14A H14A H 0 0 N N N -33.019 -21.631 -43.640 -3.091 -1.043 -0.087 H14A KKJ 39 KKJ H15 H15 H 0 1 N N N -33.634 -23.366 -42.382 -4.285 0.525 1.416 H15 KKJ 40 KKJ H15A H15A H 0 0 N N N -34.655 -22.327 -41.312 -4.247 1.772 0.147 H15A KKJ 41 KKJ H16 H16 H 0 1 N N N -36.562 -22.642 -42.608 -5.550 0.286 -1.352 H16 KKJ 42 KKJ H16A H16A H 0 0 N N N -35.613 -23.114 -44.071 -5.588 -0.961 -0.082 H16A KKJ 43 KKJ H17 H17 H 0 1 N N N -35.090 -24.975 -41.907 -6.782 0.607 1.422 H17 KKJ 44 KKJ H17A H17A H 0 0 N N N -36.863 -24.819 -42.164 -6.744 1.854 0.152 H17A KKJ 45 KKJ H18 H18 H 0 1 N N N -35.897 -26.588 -43.613 -8.047 0.368 -1.346 H18 KKJ 46 KKJ H18A H18A H 0 0 N N N -36.546 -25.228 -44.591 -8.085 -0.879 -0.076 H18A KKJ 47 KKJ H18B H18B H 0 0 N N N -34.775 -25.385 -44.334 -8.924 0.671 0.173 H18B KKJ 48 # 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 KKJ O1 C2 SING N N 1 KKJ C2 C3 SING N N 2 KKJ C2 C7 SING N N 3 KKJ C3 C4 SING N N 4 KKJ C3 C13 SING N N 5 KKJ C4 O5 SING N N 6 KKJ C4 O6 DOUB N N 7 KKJ C7 C8 SING N N 8 KKJ C8 C9 SING N N 9 KKJ C9 C10 SING N N 10 KKJ C10 C11 SING N N 11 KKJ C11 C12 SING N N 12 KKJ C13 C14 SING N N 13 KKJ C14 C15 SING N N 14 KKJ C15 C16 SING N N 15 KKJ C16 C17 SING N N 16 KKJ C17 C18 SING N N 17 KKJ O1 HO1 SING N N 18 KKJ C2 H2 SING N N 19 KKJ C3 H3 SING N N 20 KKJ O5 HO5 SING N N 21 KKJ C7 H7 SING N N 22 KKJ C7 H7A SING N N 23 KKJ C8 H8 SING N N 24 KKJ C8 H8A SING N N 25 KKJ C9 H9 SING N N 26 KKJ C9 H9A SING N N 27 KKJ C10 H10 SING N N 28 KKJ C10 H10A SING N N 29 KKJ C11 H11 SING N N 30 KKJ C11 H11A SING N N 31 KKJ C12 H12 SING N N 32 KKJ C12 H12A SING N N 33 KKJ C12 H12B SING N N 34 KKJ C13 H13 SING N N 35 KKJ C13 H13A SING N N 36 KKJ C14 H14 SING N N 37 KKJ C14 H14A SING N N 38 KKJ C15 H15 SING N N 39 KKJ C15 H15A SING N N 40 KKJ C16 H16 SING N N 41 KKJ C16 H16A SING N N 42 KKJ C17 H17 SING N N 43 KKJ C17 H17A SING N N 44 KKJ C18 H18 SING N N 45 KKJ C18 H18A SING N N 46 KKJ C18 H18B SING N N 47 # 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 KKJ SMILES ACDLabs 12.01 "O=C(O)C(CCCCCC)C(O)CCCCCC" KKJ InChI InChI 1.03 "InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1" KKJ InChIKey InChI 1.03 PYEZBVJKCMJWAK-UONOGXRCSA-N KKJ SMILES_CANONICAL CACTVS 3.370 "CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O" KKJ SMILES CACTVS 3.370 "CCCCCC[CH](O)[CH](CCCCCC)C(O)=O" KKJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O" KKJ SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCC(C(CCCCCC)O)C(=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 KKJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R)-2-hexyl-3-hydroxynonanoic acid" KKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3R)-2-hexyl-3-oxidanyl-nonanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KKJ "Create component" 2011-07-29 PDBJ #