data_10X # _chem_comp.id 10X _chem_comp.name "(9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-27 _chem_comp.pdbx_modified_date 2012-10-12 _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 294.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10X _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 4H6B _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 10X CAA CAA C 0 1 N N N -15.361 -4.700 -20.506 9.810 -1.204 -0.369 CAA 10X 1 10X CAH CAH C 0 1 N N N -15.840 -6.143 -20.660 8.318 -1.127 -0.698 CAH 10X 2 10X CAD CAD C 0 1 N N N -14.845 -6.935 -21.221 7.558 -2.080 0.188 CAD 10X 3 10X CAF CAF C 0 1 N N N -14.442 -8.103 -20.585 6.534 -1.653 0.883 CAF 10X 4 10X CAO CAO C 0 1 N N N -15.007 -8.482 -19.374 6.009 -0.256 0.672 CAO 10X 5 10X CAT CAT C 0 1 N N S -14.149 -7.957 -18.233 4.510 -0.314 0.373 CAT 10X 6 10X OAR OAR O 0 1 N N N -13.480 -8.978 -17.446 4.068 0.137 -0.909 OAR 10X 7 10X CAU CAU C 0 1 N N S -14.621 -8.298 -16.857 3.769 1.011 0.182 CAU 10X 8 10X CAP CAP C 0 1 N N N -14.279 -7.247 -15.813 2.316 1.090 0.654 CAP 10X 9 10X CAG CAG C 0 1 N N N -15.213 -6.222 -15.851 1.811 2.500 0.490 CAG 10X 10 10X CAE CAE C 0 1 N N N -16.214 -6.177 -14.892 0.695 2.725 -0.158 CAE 10X 11 10X CAI CAI C 0 1 N N N -16.261 -7.140 -13.891 -0.170 1.570 -0.593 CAI 10X 12 10X CAJ CAJ C 0 1 N N N -17.603 -7.872 -13.893 -1.596 1.779 -0.078 CAJ 10X 13 10X CAK CAK C 0 1 N N N -17.806 -8.619 -12.573 -2.474 0.606 -0.519 CAK 10X 14 10X CAL CAL C 0 1 N N N -16.734 -9.691 -12.381 -3.900 0.815 -0.004 CAL 10X 15 10X CAM CAM C 0 1 N N N -15.927 -9.430 -11.109 -4.778 -0.358 -0.445 CAM 10X 16 10X CAN CAN C 0 1 N N N -15.602 -10.758 -10.418 -6.203 -0.149 0.070 CAN 10X 17 10X CAQ CAQ C 0 1 N N N -14.765 -10.526 -9.162 -7.082 -1.321 -0.371 CAQ 10X 18 10X CAS CAS C 0 1 N N N -13.523 -11.417 -9.158 -8.486 -1.116 0.136 CAS 10X 19 10X OAC OAC O 0 1 N N N -12.446 -10.877 -9.519 -8.757 -0.132 0.784 OAC 10X 20 10X OAB OAB O 0 1 N N N -13.675 -12.613 -8.788 -9.436 -2.025 -0.132 OAB 10X 21 10X H1 H1 H 0 1 N N N -16.163 -4.092 -20.061 10.167 -2.220 -0.538 H1 10X 22 10X H2 H2 H 0 1 N N N -14.477 -4.675 -19.852 10.360 -0.515 -1.010 H2 10X 23 10X H3 H3 H 0 1 N N N -15.098 -4.294 -21.494 9.967 -0.933 0.675 H3 10X 24 10X H4 H4 H 0 1 N N N -16.726 -6.161 -21.311 7.961 -0.111 -0.529 H4 10X 25 10X H5 H5 H 0 1 N N N -16.104 -6.543 -19.670 8.161 -1.398 -1.742 H5 10X 26 10X H6 H6 H 0 1 N N N -14.384 -6.642 -22.153 7.858 -3.116 0.249 H6 10X 27 10X H7 H7 H 0 1 N N N -13.682 -8.723 -21.037 6.065 -2.302 1.609 H7 10X 28 10X H8 H8 H 0 1 N N N -16.021 -8.063 -19.294 6.178 0.335 1.572 H8 10X 29 10X H9 H9 H 0 1 N N N -15.059 -9.579 -19.320 6.529 0.204 -0.168 H9 10X 30 10X H10 H10 H 0 1 N N N -13.648 -6.989 -18.381 3.967 -1.138 0.836 H10 10X 31 10X H11 H11 H 0 1 N N N -15.573 -8.839 -16.749 4.345 1.932 0.267 H11 10X 32 10X H12 H12 H 0 1 N N N -14.285 -7.709 -14.815 1.703 0.413 0.059 H12 10X 33 10X H13 H13 H 0 1 N N N -13.280 -6.838 -16.021 2.259 0.803 1.704 H13 10X 34 10X H14 H14 H 0 1 N N N -15.161 -5.466 -16.620 2.368 3.326 0.908 H14 10X 35 10X H15 H15 H 0 1 N N N -16.957 -5.394 -14.923 0.395 3.738 -0.382 H15 10X 36 10X H16 H16 H 0 1 N N N -15.454 -7.869 -14.056 -0.182 1.514 -1.681 H16 10X 37 10X H17 H17 H 0 1 N N N -16.120 -6.651 -12.916 0.231 0.642 -0.185 H17 10X 38 10X H18 H18 H 0 1 N N N -18.414 -7.141 -14.024 -1.584 1.835 1.011 H18 10X 39 10X H19 H19 H 0 1 N N N -17.621 -8.593 -14.724 -1.997 2.707 -0.486 H19 10X 40 10X H20 H20 H 0 1 N N N -17.750 -7.901 -11.741 -2.485 0.550 -1.607 H20 10X 41 10X H21 H21 H 0 1 N N N -18.796 -9.097 -12.579 -2.073 -0.322 -0.111 H21 10X 42 10X H22 H22 H 0 1 N N N -17.218 -10.676 -12.305 -3.888 0.871 1.084 H22 10X 43 10X H23 H23 H 0 1 N N N -16.056 -9.682 -13.247 -4.301 1.743 -0.412 H23 10X 44 10X H24 H24 H 0 1 N N N -14.990 -8.916 -11.370 -4.789 -0.414 -1.533 H24 10X 45 10X H25 H25 H 0 1 N N N -16.515 -8.798 -10.427 -4.377 -1.286 -0.037 H25 10X 46 10X H26 H26 H 0 1 N N N -16.541 -11.258 -10.138 -6.192 -0.093 1.158 H26 10X 47 10X H27 H27 H 0 1 N N N -15.039 -11.398 -11.113 -6.605 0.779 -0.338 H27 10X 48 10X H28 H28 H 0 1 N N N -14.452 -9.472 -9.128 -7.093 -1.378 -1.460 H28 10X 49 10X H29 H29 H 0 1 N N N -15.375 -10.756 -8.276 -6.681 -2.249 0.036 H29 10X 50 10X H30 H30 H 0 1 N N N -12.839 -13.064 -8.820 -10.322 -1.850 0.215 H30 10X 51 # 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 10X CAD CAH SING N N 1 10X CAD CAF DOUB N Z 2 10X CAH CAA SING N N 3 10X CAF CAO SING N N 4 10X CAO CAT SING N N 5 10X CAT OAR SING N N 6 10X CAT CAU SING N N 7 10X OAR CAU SING N N 8 10X CAU CAP SING N N 9 10X CAG CAP SING N N 10 10X CAG CAE DOUB N Z 11 10X CAE CAI SING N N 12 10X CAJ CAI SING N N 13 10X CAJ CAK SING N N 14 10X CAK CAL SING N N 15 10X CAL CAM SING N N 16 10X CAM CAN SING N N 17 10X CAN CAQ SING N N 18 10X OAC CAS DOUB N N 19 10X CAQ CAS SING N N 20 10X CAS OAB SING N N 21 10X CAA H1 SING N N 22 10X CAA H2 SING N N 23 10X CAA H3 SING N N 24 10X CAH H4 SING N N 25 10X CAH H5 SING N N 26 10X CAD H6 SING N N 27 10X CAF H7 SING N N 28 10X CAO H8 SING N N 29 10X CAO H9 SING N N 30 10X CAT H10 SING N N 31 10X CAU H11 SING N N 32 10X CAP H12 SING N N 33 10X CAP H13 SING N N 34 10X CAG H14 SING N N 35 10X CAE H15 SING N N 36 10X CAI H16 SING N N 37 10X CAI H17 SING N N 38 10X CAJ H18 SING N N 39 10X CAJ H19 SING N N 40 10X CAK H20 SING N N 41 10X CAK H21 SING N N 42 10X CAL H22 SING N N 43 10X CAL H23 SING N N 44 10X CAM H24 SING N N 45 10X CAM H25 SING N N 46 10X CAN H26 SING N N 47 10X CAN H27 SING N N 48 10X CAQ H28 SING N N 49 10X CAQ H29 SING N N 50 10X OAB H30 SING N N 51 # 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 10X SMILES ACDLabs 12.01 "O=C(O)CCCCCCC/C=C\CC1OC1C\C=C/CC" 10X InChI InChI 1.03 "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17-/m0/s1" 10X InChIKey InChI 1.03 BKKGUKSHPCTUGE-WXDGQRKDSA-N 10X SMILES_CANONICAL CACTVS 3.370 "CC\C=C/C[C@@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O" 10X SMILES CACTVS 3.370 "CCC=CC[CH]1O[CH]1CC=CCCCCCCCC(O)=O" 10X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C=C\C[C@H]1[C@@H](O1)C/C=C\CCCCCCCC(=O)O" 10X SMILES "OpenEye OEToolkits" 1.7.6 "CCC=CCC1C(O1)CC=CCCCCCCCC(=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 10X "SYSTEMATIC NAME" ACDLabs 12.01 "(9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid" 10X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-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 10X "Create component" 2012-09-27 RCSB 10X "Initial release" 2012-10-12 RCSB #