data_OMA # _chem_comp.id OMA _chem_comp.name "10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H34 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-07 _chem_comp.pdbx_modified_date 2015-05-01 _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 294.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OMA _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 4QAF _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 OMA O1 O1 O 0 1 N N N -31.084 6.607 0.536 -10.171 -1.344 -0.339 O1 OMA 1 OMA C18 C18 C 0 1 N N N -29.928 6.744 0.086 -9.077 -0.678 0.063 C18 OMA 2 OMA O O O 0 1 N N N -29.727 7.166 -1.073 -9.182 0.246 0.835 O OMA 3 OMA C17 C17 C 0 1 N N N -28.742 6.387 0.969 -7.719 -1.082 -0.448 C17 OMA 4 OMA C16 C16 C 0 1 N N N -28.341 4.933 0.737 -6.653 -0.169 0.160 C16 OMA 5 OMA C15 C15 C 0 1 N N N -26.835 4.724 0.745 -5.273 -0.579 -0.359 C15 OMA 6 OMA C14 C14 C 0 1 N N N -26.343 4.300 2.130 -4.207 0.334 0.250 C14 OMA 7 OMA C13 C13 C 0 1 N N N -25.103 5.092 2.571 -2.827 -0.076 -0.269 C13 OMA 8 OMA C12 C12 C 0 1 N N N -23.805 4.548 1.968 -1.761 0.837 0.340 C12 OMA 9 OMA C11 C11 C 0 1 N N N -22.684 4.465 2.998 -0.382 0.427 -0.180 C11 OMA 10 OMA C10 C10 C 0 1 N N N -21.536 3.649 2.420 0.685 1.340 0.429 C10 OMA 11 OMA C9 C9 C 0 1 N N N -20.140 4.040 2.889 2.064 0.930 -0.090 C9 OMA 12 OMA C8 C8 C 0 1 N N S -19.241 3.761 1.693 3.130 1.844 0.519 C8 OMA 13 OMA C7 C7 C 0 1 N N N -18.320 2.597 2.032 3.927 2.734 -0.437 C7 OMA 14 OMA C6 C6 C 0 1 N N R -17.740 3.994 1.887 4.595 1.521 0.214 C6 OMA 15 OMA C5 C5 C 0 1 N N N -17.312 4.464 3.269 4.880 0.310 -0.676 C5 OMA 16 OMA C4 C4 C 0 1 N N N -15.818 4.265 3.283 6.369 0.086 -0.757 C4 OMA 17 OMA C3 C3 C 0 1 N N N -15.061 5.092 3.975 6.874 -1.080 -0.438 C3 OMA 18 OMA C2 C2 C 0 1 N N N -13.568 4.917 4.014 8.362 -1.303 -0.520 C2 OMA 19 OMA C1 C1 C 0 1 N N N -13.131 5.978 5.012 8.878 -1.802 0.832 C1 OMA 20 OMA C C C 0 1 N N N -11.760 5.711 5.568 10.388 -2.029 0.750 C OMA 21 OMA H1 H1 H 0 1 N N N -31.715 6.866 -0.125 -11.021 -1.048 0.016 H1 OMA 22 OMA H2 H2 H 0 1 N N N -27.894 7.043 0.723 -7.516 -2.115 -0.166 H2 OMA 23 OMA H3 H3 H 0 1 N N N -29.019 6.525 2.025 -7.697 -0.991 -1.534 H3 OMA 24 OMA H4 H4 H 0 1 N N N -28.734 4.612 -0.239 -6.855 0.864 -0.122 H4 OMA 25 OMA H5 H5 H 0 1 N N N -28.785 4.316 1.532 -6.674 -0.259 1.246 H5 OMA 26 OMA H6 H6 H 0 1 N N N -26.578 3.940 0.017 -5.071 -1.612 -0.076 H6 OMA 27 OMA H7 H7 H 0 1 N N N -26.341 5.665 0.461 -5.252 -0.488 -1.445 H7 OMA 28 OMA H8 H8 H 0 1 N N N -27.149 4.468 2.859 -4.409 1.368 -0.033 H8 OMA 29 OMA H9 H9 H 0 1 N N N -26.089 3.230 2.104 -4.228 0.244 1.336 H9 OMA 30 OMA H10 H10 H 0 1 N N N -25.028 5.045 3.667 -2.625 -1.109 0.013 H10 OMA 31 OMA H11 H11 H 0 1 N N N -25.225 6.139 2.256 -2.806 0.015 -1.355 H11 OMA 32 OMA H12 H12 H 0 1 N N N -23.995 3.541 1.568 -1.963 1.871 0.057 H12 OMA 33 OMA H13 H13 H 0 1 N N N -23.488 5.213 1.151 -1.782 0.747 1.426 H13 OMA 34 OMA H14 H14 H 0 1 N N N -22.330 5.478 3.240 -0.179 -0.606 0.103 H14 OMA 35 OMA H15 H15 H 0 1 N N N -23.058 3.979 3.911 -0.360 0.518 -1.266 H15 OMA 36 OMA H16 H16 H 0 1 N N N -21.566 3.754 1.325 0.482 2.374 0.147 H16 OMA 37 OMA H17 H17 H 0 1 N N N -21.700 2.596 2.692 0.663 1.250 1.515 H17 OMA 38 OMA H18 H18 H 0 1 N N N -19.836 3.431 3.754 2.266 -0.103 0.193 H18 OMA 39 OMA H19 H19 H 0 1 N N N -20.106 5.105 3.160 2.085 1.021 -1.176 H19 OMA 40 OMA H20 H20 H 0 1 N N N -19.663 3.831 0.679 2.898 2.245 1.505 H20 OMA 41 OMA H21 H21 H 0 1 N N N -18.374 2.126 3.024 3.692 2.669 -1.499 H21 OMA 42 OMA H22 H22 H 0 1 N N N -18.102 1.831 1.273 4.219 3.721 -0.079 H22 OMA 43 OMA H23 H23 H 0 1 N N N -17.115 4.235 1.014 5.326 1.710 1.000 H23 OMA 44 OMA H24 H24 H 0 1 N N N -17.565 5.524 3.416 4.403 -0.574 -0.252 H24 OMA 45 OMA H25 H25 H 0 1 N N N -17.793 3.860 4.052 4.485 0.492 -1.676 H25 OMA 46 OMA H26 H26 H 0 1 N N N -15.372 3.451 2.730 7.018 0.887 -1.078 H26 OMA 47 OMA H27 H27 H 0 1 N N N -15.518 5.905 4.520 6.225 -1.880 -0.117 H27 OMA 48 OMA H28 H28 H 0 1 N N N -13.296 3.910 4.362 8.577 -2.047 -1.287 H28 OMA 49 OMA H29 H29 H 0 1 N N N -13.122 5.096 3.025 8.857 -0.366 -0.774 H29 OMA 50 OMA H30 H30 H 0 1 N N N -13.124 6.956 4.508 8.663 -1.058 1.600 H30 OMA 51 OMA H31 H31 H 0 1 N N N -13.851 5.999 5.843 8.383 -2.739 1.086 H31 OMA 52 OMA H32 H32 H 0 1 N N N -11.492 6.504 6.282 10.603 -2.773 -0.018 H32 OMA 53 OMA H33 H33 H 0 1 N N N -11.756 4.739 6.082 10.883 -1.091 0.496 H33 OMA 54 OMA H34 H34 H 0 1 N N N -11.028 5.695 4.747 10.755 -2.384 1.713 H34 OMA 55 # 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 OMA O C18 DOUB N N 1 OMA C18 O1 SING N N 2 OMA C18 C17 SING N N 3 OMA C16 C15 SING N N 4 OMA C16 C17 SING N N 5 OMA C15 C14 SING N N 6 OMA C8 C6 SING N N 7 OMA C8 C7 SING N N 8 OMA C8 C9 SING N N 9 OMA C6 C7 SING N N 10 OMA C6 C5 SING N N 11 OMA C12 C13 SING N N 12 OMA C12 C11 SING N N 13 OMA C14 C13 SING N N 14 OMA C10 C9 SING N N 15 OMA C10 C11 SING N N 16 OMA C5 C4 SING N N 17 OMA C4 C3 DOUB N E 18 OMA C3 C2 SING N N 19 OMA C2 C1 SING N N 20 OMA C1 C SING N N 21 OMA O1 H1 SING N N 22 OMA C17 H2 SING N N 23 OMA C17 H3 SING N N 24 OMA C16 H4 SING N N 25 OMA C16 H5 SING N N 26 OMA C15 H6 SING N N 27 OMA C15 H7 SING N N 28 OMA C14 H8 SING N N 29 OMA C14 H9 SING N N 30 OMA C13 H10 SING N N 31 OMA C13 H11 SING N N 32 OMA C12 H12 SING N N 33 OMA C12 H13 SING N N 34 OMA C11 H14 SING N N 35 OMA C11 H15 SING N N 36 OMA C10 H16 SING N N 37 OMA C10 H17 SING N N 38 OMA C9 H18 SING N N 39 OMA C9 H19 SING N N 40 OMA C8 H20 SING N N 41 OMA C7 H21 SING N N 42 OMA C7 H22 SING N N 43 OMA C6 H23 SING N N 44 OMA C5 H24 SING N N 45 OMA C5 H25 SING N N 46 OMA C4 H26 SING N N 47 OMA C3 H27 SING N N 48 OMA C2 H28 SING N N 49 OMA C2 H29 SING N N 50 OMA C1 H30 SING N N 51 OMA C1 H31 SING N N 52 OMA C H32 SING N N 53 OMA C H33 SING N N 54 OMA C H34 SING N N 55 # 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 OMA SMILES ACDLabs 12.01 "O=C(O)CCCCCCCCCC1CC1C/C=C/CCC" OMA InChI InChI 1.03 "InChI=1S/C19H34O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h4,10,17-18H,2-3,5-9,11-16H2,1H3,(H,20,21)/b10-4+/t17-,18+/m0/s1" OMA InChIKey InChI 1.03 MGOIQHKBDDJUJK-XVSUHRFUSA-N OMA SMILES_CANONICAL CACTVS 3.385 "CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(O)=O" OMA SMILES CACTVS 3.385 "CCCC=CC[CH]1C[CH]1CCCCCCCCCC(O)=O" OMA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(=O)O" OMA SMILES "OpenEye OEToolkits" 1.7.6 "CCCC=CCC1CC1CCCCCCCCCC(=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 OMA "SYSTEMATIC NAME" ACDLabs 12.01 "10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid" OMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "10-[(1R,2R)-2-[(E)-hex-2-enyl]cyclopropyl]decanoic 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 OMA "Create component" 2014-05-07 RCSB OMA "Initial release" 2015-05-06 RCSB #