data_7OD # _chem_comp.id 7OD _chem_comp.name "(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-22 _chem_comp.pdbx_modified_date 2017-01-06 _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 158.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OD _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 5TZ6 _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 7OD OAB O1 O 0 1 N N N -21.458 -10.153 2.951 2.747 -1.557 0.298 OAB 7OD 1 7OD CAA C1 C 0 1 N N N -20.310 -9.823 3.312 2.695 -0.381 -0.002 CAA 7OD 2 7OD OAI O2 O 0 1 N N N -19.683 -10.541 4.124 3.774 0.227 -0.536 OAI 7OD 3 7OD CAC C2 C 0 1 N N N -19.671 -8.544 2.759 1.454 0.377 0.210 CAC 7OD 4 7OD CAK C3 C 0 1 N N N -18.257 -8.144 3.210 1.390 1.836 -0.163 CAK 7OD 5 7OD CAD C4 C 0 1 N N N -20.438 -7.661 1.760 0.388 -0.224 0.731 CAD 7OD 6 7OD CAE C5 C 0 1 N N N -19.754 -6.389 1.233 -0.920 0.517 0.835 CAE 7OD 7 7OD CAF C6 C 0 1 N N R -20.504 -5.621 0.117 -2.021 -0.292 0.148 CAF 7OD 8 7OD OAH O3 O 0 1 N N N -21.094 -4.445 0.679 -1.746 -0.380 -1.252 OAH 7OD 9 7OD CAG C7 C 0 1 N N N -21.602 -6.435 -0.578 -3.370 0.398 0.361 CAG 7OD 10 7OD CAJ C8 C 0 1 N N N -21.979 -5.715 -1.875 -4.486 -0.474 -0.218 CAJ 7OD 11 7OD H1 H1 H 0 1 N N N -20.217 -11.289 4.363 4.566 -0.314 -0.660 H1 7OD 12 7OD HAM H2 H 0 1 N N N -17.873 -8.891 3.920 2.375 2.172 -0.486 HAM 7OD 13 7OD HAN H3 H 0 1 N N N -17.593 -8.095 2.334 0.675 1.972 -0.975 HAN 7OD 14 7OD HAO H4 H 0 1 N N N -18.293 -7.159 3.699 1.073 2.418 0.702 HAO 7OD 15 7OD HAD H5 H 0 1 N N N -21.433 -7.928 1.437 0.460 -1.244 1.080 HAD 7OD 16 7OD HAF H6 H 0 1 N N N -18.769 -6.677 0.838 -1.175 0.660 1.885 HAF 7OD 17 7OD HAE H7 H 0 1 N N N -19.622 -5.703 2.082 -0.826 1.489 0.349 HAE 7OD 18 7OD HAG H8 H 0 1 N N N -19.765 -5.329 -0.644 -2.055 -1.295 0.575 HAG 7OD 19 7OD HAP H9 H 0 1 N N N -20.424 -3.931 1.113 -1.702 0.477 -1.698 HAP 7OD 20 7OD HAH H10 H 0 1 N N N -22.483 -6.509 0.077 -3.539 0.545 1.427 HAH 7OD 21 7OD HAI H11 H 0 1 N N N -21.230 -7.444 -0.807 -3.366 1.365 -0.143 HAI 7OD 22 7OD HAK H12 H 0 1 N N N -22.767 -6.281 -2.393 -5.447 0.018 -0.067 HAK 7OD 23 7OD HAL H13 H 0 1 N N N -22.347 -4.705 -1.640 -4.317 -0.620 -1.285 HAL 7OD 24 7OD HAJ H14 H 0 1 N N N -21.094 -5.641 -2.524 -4.490 -1.441 0.285 HAJ 7OD 25 # 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 7OD CAJ CAG SING N N 1 7OD CAG CAF SING N N 2 7OD CAF OAH SING N N 3 7OD CAF CAE SING N N 4 7OD CAE CAD SING N N 5 7OD CAD CAC DOUB N E 6 7OD CAC CAK SING N N 7 7OD CAC CAA SING N N 8 7OD OAB CAA DOUB N N 9 7OD CAA OAI SING N N 10 7OD OAI H1 SING N N 11 7OD CAK HAM SING N N 12 7OD CAK HAN SING N N 13 7OD CAK HAO SING N N 14 7OD CAD HAD SING N N 15 7OD CAE HAF SING N N 16 7OD CAE HAE SING N N 17 7OD CAF HAG SING N N 18 7OD OAH HAP SING N N 19 7OD CAG HAH SING N N 20 7OD CAG HAI SING N N 21 7OD CAJ HAK SING N N 22 7OD CAJ HAL SING N N 23 7OD CAJ HAJ SING N N 24 # 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 7OD SMILES ACDLabs 12.01 "O=C(O)C(C)=[C@H]CC(O)CC" 7OD InChI InChI 1.03 "InChI=1S/C8H14O3/c1-3-7(9)5-4-6(2)8(10)11/h4,7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+/t7-/m1/s1" 7OD InChIKey InChI 1.03 FUDLYCKELQYCSU-PTYLAXBQSA-N 7OD SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](O)C\C=C(C)\C(O)=O" 7OD SMILES CACTVS 3.385 "CC[CH](O)CC=C(C)C(O)=O" 7OD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C/C=C(\C)/C(=O)O)O" 7OD SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC=C(C)C(=O)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 7OD "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid" 7OD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},5~{R})-2-methyl-5-oxidanyl-hept-2-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 7OD "Create component" 2016-11-22 RCSB 7OD "Initial release" 2017-01-11 RCSB #