data_58X # _chem_comp.id 58X _chem_comp.name "(2E)-3,7-dimethylocta-2,6-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-26 _chem_comp.pdbx_modified_date 2015-10-23 _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 168.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58X _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 5DF1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 58X CAA C1 C 0 1 N N N -8.647 39.411 -10.372 4.924 0.221 -0.446 CAA 58X 1 58X CAB C2 C 0 1 N N N -8.117 38.169 -11.019 3.526 0.323 0.106 CAB 58X 2 58X CAC C3 C 0 1 N N N -7.256 37.376 -10.398 2.703 -0.690 -0.004 CAC 58X 3 58X CAD C4 C 0 1 N N N -6.621 36.095 -10.842 1.262 -0.538 0.410 CAD 58X 4 58X CAE C5 C 0 1 N N N -5.102 36.199 -10.993 0.352 -0.932 -0.756 CAE 58X 5 58X CAF C6 C 0 1 N N N -8.619 37.941 -12.412 3.073 1.591 0.784 CAF 58X 6 58X CAG C7 C 0 1 N N N -4.642 34.814 -11.364 -1.089 -0.781 -0.342 CAG 58X 7 58X CAH C8 C 0 1 N N N -4.279 33.968 -10.408 -1.747 0.341 -0.623 CAH 58X 8 58X CAI C9 C 0 1 N N N -4.652 34.505 -12.835 -1.785 -1.900 0.389 CAI 58X 9 58X CAJ C10 C 0 1 N N N -3.832 32.573 -10.503 -3.075 0.580 -0.040 CAJ 58X 10 58X OAK O1 O 0 1 N N N -3.498 31.980 -9.497 -3.793 1.657 -0.415 OAK 58X 11 58X OAL O2 O 0 1 N N N -3.807 32.021 -11.692 -3.526 -0.195 0.780 OAL 58X 12 58X H1 H1 H 0 1 N N N -8.231 39.503 -9.358 4.932 0.562 -1.481 H1 58X 13 58X H2 H2 H 0 1 N N N -8.355 40.288 -10.968 5.595 0.844 0.147 H2 58X 14 58X H3 H3 H 0 1 N N N -9.744 39.355 -10.315 5.258 -0.816 -0.401 H3 58X 15 58X H4 H4 H 0 1 N N N -6.965 37.707 -9.412 3.057 -1.634 -0.391 H4 58X 16 58X H5 H5 H 0 1 N N N -7.051 35.810 -11.814 1.059 -1.185 1.263 H5 58X 17 58X H6 H6 H 0 1 N N N -6.846 35.316 -10.098 1.070 0.498 0.686 H6 58X 18 58X H7 H7 H 0 1 N N N -4.642 36.517 -10.046 0.555 -0.285 -1.610 H7 58X 19 58X H8 H8 H 0 1 N N N -4.842 36.916 -11.786 0.544 -1.969 -1.032 H8 58X 20 58X H9 H9 H 0 1 N N N -9.321 38.743 -12.685 2.086 1.438 1.219 H9 58X 21 58X H10 H10 H 0 1 N N N -7.771 37.942 -13.112 3.780 1.855 1.571 H10 58X 22 58X H11 H11 H 0 1 N N N -9.134 36.970 -12.462 3.027 2.398 0.052 H11 58X 23 58X H12 H12 H 0 1 N N N -4.319 34.368 -9.405 -1.306 1.077 -1.279 H12 58X 24 58X H13 H13 H 0 1 N N N -4.301 33.475 -12.996 -1.737 -1.717 1.463 H13 58X 25 58X H14 H14 H 0 1 N N N -5.676 34.608 -13.224 -2.827 -1.946 0.075 H14 58X 26 58X H15 H15 H 0 1 N N N -3.987 35.206 -13.361 -1.293 -2.845 0.159 H15 58X 27 58X H16 H16 H 0 1 N N N -3.232 31.096 -9.723 -4.660 1.772 -0.004 H16 58X 28 # 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 58X CAI CAG SING N N 1 58X CAF CAB SING N N 2 58X OAL CAJ DOUB N N 3 58X CAG CAE SING N N 4 58X CAG CAH DOUB N E 5 58X CAB CAC DOUB N N 6 58X CAB CAA SING N N 7 58X CAE CAD SING N N 8 58X CAD CAC SING N N 9 58X CAJ CAH SING N N 10 58X CAJ OAK SING N N 11 58X CAA H1 SING N N 12 58X CAA H2 SING N N 13 58X CAA H3 SING N N 14 58X CAC H4 SING N N 15 58X CAD H5 SING N N 16 58X CAD H6 SING N N 17 58X CAE H7 SING N N 18 58X CAE H8 SING N N 19 58X CAF H9 SING N N 20 58X CAF H10 SING N N 21 58X CAF H11 SING N N 22 58X CAH H12 SING N N 23 58X CAI H13 SING N N 24 58X CAI H14 SING N N 25 58X CAI H15 SING N N 26 58X OAK H16 SING N N 27 # 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 58X SMILES ACDLabs 12.01 "CC(=[C@H]CCC(=[C@H]C(O)=O)C)C" 58X InChI InChI 1.03 "InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+" 58X InChIKey InChI 1.03 ZHYZQXUYZJNEHD-VQHVLOKHSA-N 58X SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C\C(O)=O" 58X SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CC(O)=O" 58X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=CCC/C(=C/C(=O)O)/C)C" 58X SMILES "OpenEye OEToolkits" 1.9.2 "CC(=CCCC(=CC(=O)O)C)C" # 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 58X "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3,7-dimethylocta-2,6-dienoic acid" 58X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2E)-3,7-dimethylocta-2,6-dienoic 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 58X "Create component" 2015-08-26 EBI 58X "Initial release" 2015-10-28 RCSB #