data_DUV # _chem_comp.id DUV _chem_comp.name "(2R)-2-methanoylhept-6-ynoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2018-05-18 _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 154.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUV _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 5YDL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DUV O1 O1 O 0 1 N N N -12.088 56.037 -20.429 -2.338 -1.743 0.286 O1 DUV 1 DUV C2 C1 C 0 1 N N N -12.543 54.965 -19.946 -2.348 -0.607 -0.125 C2 DUV 2 DUV O3 O2 O 0 1 N N N -13.654 54.480 -20.299 -3.513 -0.012 -0.426 O3 DUV 3 DUV C4 C2 C 0 1 N N R -11.717 54.242 -18.901 -1.053 0.145 -0.295 C4 DUV 4 DUV C5 C3 C 0 1 N N N -11.822 52.720 -19.062 0.115 -0.752 0.120 C5 DUV 5 DUV C6 C4 C 0 1 N N N -11.111 52.214 -20.326 1.436 -0.035 -0.169 C6 DUV 6 DUV C7 C5 C 0 1 N N N -11.130 50.680 -20.443 2.604 -0.932 0.247 C7 DUV 7 DUV C8 C6 C 0 1 N N N -10.715 50.225 -21.843 3.874 -0.243 -0.032 C8 DUV 8 DUV C9 C7 C 0 1 N N N -10.403 49.872 -22.930 4.888 0.307 -0.254 C9 DUV 9 DUV C10 C8 C 0 1 N N N -12.171 54.720 -17.524 -1.071 1.379 0.569 C10 DUV 10 DUV O11 O3 O 0 1 N N N -13.078 54.204 -16.969 -0.963 2.471 0.065 O11 DUV 11 DUV H1 H1 H 0 1 N N N -14.052 55.042 -20.954 -4.318 -0.533 -0.296 H1 DUV 12 DUV H2 H2 H 0 1 N N N -10.663 54.528 -19.034 -0.935 0.434 -1.339 H2 DUV 13 DUV H3 H3 H 0 1 N N N -12.885 52.444 -19.120 0.045 -0.968 1.186 H3 DUV 14 DUV H4 H4 H 0 1 N N N -11.366 52.240 -18.184 0.076 -1.684 -0.443 H4 DUV 15 DUV H5 H5 H 0 1 N N N -10.065 52.552 -20.301 1.505 0.182 -1.235 H5 DUV 16 DUV H6 H6 H 0 1 N N N -11.613 52.641 -21.207 1.475 0.897 0.395 H6 DUV 17 DUV H7 H7 H 0 1 N N N -12.147 50.317 -20.235 2.534 -1.148 1.313 H7 DUV 18 DUV H8 H8 H 0 1 N N N -10.432 50.256 -19.707 2.565 -1.864 -0.317 H8 DUV 19 DUV H9 H9 H 0 1 N N N -10.124 49.556 -23.903 5.794 0.799 -0.452 H9 DUV 20 DUV H10 H10 H 0 1 N N N -11.656 55.542 -17.050 -1.181 1.287 1.640 H10 DUV 21 # 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 DUV C9 C8 TRIP N N 1 DUV C8 C7 SING N N 2 DUV C7 C6 SING N N 3 DUV O1 C2 DOUB N N 4 DUV C6 C5 SING N N 5 DUV O3 C2 SING N N 6 DUV C2 C4 SING N N 7 DUV C5 C4 SING N N 8 DUV C4 C10 SING N N 9 DUV C10 O11 DOUB N N 10 DUV O3 H1 SING N N 11 DUV C4 H2 SING N N 12 DUV C5 H3 SING N N 13 DUV C5 H4 SING N N 14 DUV C6 H5 SING N N 15 DUV C6 H6 SING N N 16 DUV C7 H7 SING N N 17 DUV C7 H8 SING N N 18 DUV C9 H9 SING N N 19 DUV C10 H10 SING N N 20 # 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 DUV InChI InChI 1.03 "InChI=1S/C8H10O3/c1-2-3-4-5-7(6-9)8(10)11/h1,6-7H,3-5H2,(H,10,11)/t7-/m1/s1" DUV InChIKey InChI 1.03 XEBGKYCHRCIWRY-SSDOTTSWSA-N DUV SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCC#C)C=O" DUV SMILES CACTVS 3.385 "OC(=O)[CH](CCCC#C)C=O" DUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCCC[C@H](C=O)C(=O)O" DUV SMILES "OpenEye OEToolkits" 2.0.6 "C#CCCCC(C=O)C(=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 DUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-methanoylhept-6-ynoic 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 DUV "Create component" 2017-09-21 PDBJ DUV "Initial release" 2018-05-23 RCSB #