data_OLA # _chem_comp.id OLA _chem_comp.name "OLEIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H34 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces OLI _chem_comp.formula_weight 282.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OLA _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 1HMS _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 OLA C1 C1 C 0 1 N N N 19.030 33.338 52.492 1.422 -0.175 -8.205 C1 OLA 1 OLA O1 O1 O 0 1 N N N 19.014 34.416 51.910 0.409 -0.728 -8.561 O1 OLA 2 OLA O2 O2 O 0 1 N N N 18.321 32.334 52.411 2.421 0.023 -9.080 O2 OLA 3 OLA C2 C2 C 0 1 N N N 20.002 33.266 53.577 1.566 0.290 -6.779 C2 OLA 4 OLA C3 C3 C 0 1 N N N 20.600 34.503 54.125 0.296 -0.056 -5.999 C3 OLA 5 OLA C4 C4 C 0 1 N N N 21.803 34.275 55.060 0.441 0.416 -4.551 C4 OLA 6 OLA C5 C5 C 0 1 N N N 22.341 35.602 55.561 -0.827 0.070 -3.771 C5 OLA 7 OLA C6 C6 C 0 1 N N N 23.569 35.534 56.400 -0.682 0.543 -2.324 C6 OLA 8 OLA C7 C7 C 0 1 N N N 23.537 34.531 57.514 -1.951 0.196 -1.544 C7 OLA 9 OLA C8 C8 C 0 1 N N N 22.693 35.032 58.687 -1.806 0.669 -0.096 C8 OLA 10 OLA C9 C9 C 0 1 N N N 22.642 34.052 59.804 -3.056 0.328 0.672 C9 OLA 11 OLA C10 C10 C 0 1 N N N 21.721 34.138 60.860 -2.973 -0.342 1.794 C10 OLA 12 OLA C11 C11 C 0 1 N N N 20.778 35.236 61.059 -1.624 -0.636 2.398 C11 OLA 13 OLA C12 C12 C 0 1 N N N 19.336 34.993 60.903 -1.604 -0.169 3.854 C12 OLA 14 OLA C13 C13 C 0 1 N N N 18.923 34.610 59.496 -0.235 -0.467 4.467 C13 OLA 15 OLA C14 C14 C 0 1 N N N 17.506 34.084 59.484 -0.215 0.000 5.924 C14 OLA 16 OLA C15 C15 C 0 1 N N N 16.731 34.508 58.278 1.154 -0.297 6.537 C15 OLA 17 OLA C16 C16 C 0 1 N N N 17.327 35.668 57.566 1.173 0.169 7.994 C16 OLA 18 OLA C17 C17 C 0 1 N N N 16.304 36.426 56.732 2.543 -0.128 8.607 C17 OLA 19 OLA C18 C18 C 0 1 N N N 16.728 37.892 56.648 2.562 0.338 10.064 C18 OLA 20 OLA HO2 HO2 H 0 1 N N N 18.333 31.498 52.862 2.329 -0.275 -9.995 HO2 OLA 21 OLA H21 1H2 H 0 1 N N N 19.546 32.693 54.418 1.718 1.369 -6.763 H21 OLA 22 OLA H22 2H2 H 0 1 N N N 20.828 32.585 53.263 2.421 -0.204 -6.319 H22 OLA 23 OLA H31 1H3 H 0 1 N N N 20.878 35.197 53.298 0.143 -1.135 -6.015 H31 OLA 24 OLA H32 2H3 H 0 1 N N N 19.821 35.115 54.637 -0.559 0.438 -6.459 H32 OLA 25 OLA H41 1H4 H 0 1 N N N 21.552 33.584 55.899 0.594 1.496 -4.536 H41 OLA 26 OLA H42 2H4 H 0 1 N N N 22.597 33.661 54.573 1.297 -0.077 -4.092 H42 OLA 27 OLA H51 1H5 H 0 1 N N N 22.508 36.291 54.700 -0.980 -1.009 -3.787 H51 OLA 28 OLA H52 2H5 H 0 1 N N N 21.540 36.153 56.106 -1.683 0.564 -4.231 H52 OLA 29 OLA H61 1H6 H 0 1 N N N 24.461 35.359 55.755 -0.529 1.622 -2.308 H61 OLA 30 OLA H62 2H6 H 0 1 N N N 23.811 36.544 56.803 0.173 0.048 -1.864 H62 OLA 31 OLA H71 1H7 H 0 1 N N N 23.190 33.533 57.156 -2.104 -0.882 -1.559 H71 OLA 32 OLA H72 2H7 H 0 1 N N N 24.565 34.248 57.840 -2.807 0.691 -2.003 H72 OLA 33 OLA H81 1H8 H 0 1 N N N 23.046 36.028 59.041 -1.653 1.748 -0.080 H81 OLA 34 OLA H82 2H8 H 0 1 N N N 21.667 35.315 58.353 -0.950 0.175 0.363 H82 OLA 35 OLA H9 H9 H 0 1 N N N 23.338 33.198 59.852 -4.021 0.635 0.297 H9 OLA 36 OLA H10 H10 H 0 1 N N N 21.739 33.296 61.572 -3.871 -0.685 2.286 H10 OLA 37 OLA H111 1H11 H 0 0 N N N 20.956 35.679 62.066 -0.852 -0.109 1.837 H111 OLA 38 OLA H112 2H11 H 0 0 N N N 21.070 36.080 60.391 -1.433 -1.708 2.357 H112 OLA 39 OLA H121 1H12 H 0 0 N N N 18.986 34.227 61.635 -2.376 -0.696 4.415 H121 OLA 40 OLA H122 2H12 H 0 0 N N N 18.750 35.873 61.256 -1.795 0.903 3.894 H122 OLA 41 OLA H131 1H13 H 0 0 N N N 19.057 35.454 58.780 0.536 0.060 3.906 H131 OLA 42 OLA H132 2H13 H 0 0 N N N 19.637 33.887 59.036 -0.044 -1.539 4.427 H132 OLA 43 OLA H141 1H14 H 0 0 N N N 17.493 32.974 59.593 -0.987 -0.527 6.485 H141 OLA 44 OLA H142 2H14 H 0 0 N N N 16.969 34.366 60.419 -0.406 1.072 5.964 H142 OLA 45 OLA H151 1H15 H 0 0 N N N 16.585 33.649 57.581 1.925 0.229 5.976 H151 OLA 46 OLA H152 2H15 H 0 0 N N N 15.667 34.712 58.544 1.344 -1.370 6.497 H152 OLA 47 OLA H161 1H16 H 0 0 N N N 17.850 36.349 58.276 0.401 -0.357 8.555 H161 OLA 48 OLA H162 2H16 H 0 0 N N N 18.198 35.353 56.945 0.983 1.241 8.034 H162 OLA 49 OLA H171 1H17 H 0 0 N N N 16.150 35.968 55.726 3.314 0.398 8.046 H171 OLA 50 OLA H172 2H17 H 0 0 N N N 15.265 36.304 57.117 2.733 -1.201 8.567 H172 OLA 51 OLA H181 1H18 H 0 0 N N N 15.978 38.447 56.037 3.538 0.126 10.500 H181 OLA 52 OLA H182 2H18 H 0 0 N N N 16.881 38.349 57.653 2.372 1.411 10.104 H182 OLA 53 OLA H183 3H18 H 0 0 N N N 17.767 38.013 56.262 1.791 -0.188 10.625 H183 OLA 54 # 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 OLA C1 O1 DOUB N N 1 OLA C1 O2 SING N N 2 OLA C1 C2 SING N N 3 OLA O2 HO2 SING N N 4 OLA C2 C3 SING N N 5 OLA C2 H21 SING N N 6 OLA C2 H22 SING N N 7 OLA C3 C4 SING N N 8 OLA C3 H31 SING N N 9 OLA C3 H32 SING N N 10 OLA C4 C5 SING N N 11 OLA C4 H41 SING N N 12 OLA C4 H42 SING N N 13 OLA C5 C6 SING N N 14 OLA C5 H51 SING N N 15 OLA C5 H52 SING N N 16 OLA C6 C7 SING N N 17 OLA C6 H61 SING N N 18 OLA C6 H62 SING N N 19 OLA C7 C8 SING N N 20 OLA C7 H71 SING N N 21 OLA C7 H72 SING N N 22 OLA C8 C9 SING N N 23 OLA C8 H81 SING N N 24 OLA C8 H82 SING N N 25 OLA C9 C10 DOUB N Z 26 OLA C9 H9 SING N N 27 OLA C10 C11 SING N N 28 OLA C10 H10 SING N N 29 OLA C11 C12 SING N N 30 OLA C11 H111 SING N N 31 OLA C11 H112 SING N N 32 OLA C12 C13 SING N N 33 OLA C12 H121 SING N N 34 OLA C12 H122 SING N N 35 OLA C13 C14 SING N N 36 OLA C13 H131 SING N N 37 OLA C13 H132 SING N N 38 OLA C14 C15 SING N N 39 OLA C14 H141 SING N N 40 OLA C14 H142 SING N N 41 OLA C15 C16 SING N N 42 OLA C15 H151 SING N N 43 OLA C15 H152 SING N N 44 OLA C16 C17 SING N N 45 OLA C16 H161 SING N N 46 OLA C16 H162 SING N N 47 OLA C17 C18 SING N N 48 OLA C17 H171 SING N N 49 OLA C17 H172 SING N N 50 OLA C18 H181 SING N N 51 OLA C18 H182 SING N N 52 OLA C18 H183 SING N N 53 # 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 OLA SMILES ACDLabs 10.04 "O=C(O)CCCCCCC\C=C/CCCCCCCC" OLA SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC\C=C/CCCCCCCC(O)=O" OLA SMILES CACTVS 3.341 "CCCCCCCCC=CCCCCCCCC(O)=O" OLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC\C=C/CCCCCCCC(=O)O" OLA SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCC=CCCCCCCCC(=O)O" OLA InChI InChI 1.03 "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" OLA InChIKey InChI 1.03 ZQPPMHVWECSIRJ-KTKRTIGZSA-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 OLA "SYSTEMATIC NAME" ACDLabs 10.04 "(9Z)-octadec-9-enoic acid" OLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-octadec-9-enoic 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 OLA "Create component" 1999-07-08 RCSB OLA "Modify descriptor" 2011-06-04 RCSB #