data_M1T # _chem_comp.id M1T _chem_comp.name 6,6-dihydroxy-1-methoxyhexan-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 162.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1T _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 3O8I _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 M1T CAA CAA C 0 1 N N N -23.636 -22.012 4.348 5.232 -0.157 0.147 CAA M1T 1 M1T OAB OAB O 0 1 N N N -19.566 -21.243 4.005 1.462 1.140 -0.465 OAB M1T 2 M1T OAC OAC O 0 1 N N N -14.970 -19.556 2.086 -4.623 -0.686 -0.194 OAC M1T 3 M1T OAD OAD O 0 1 N N N -15.597 -21.246 0.612 -3.521 1.211 0.602 OAD M1T 4 M1T CAE CAE C 0 1 N N N -18.317 -21.068 1.644 -0.943 0.061 -0.183 CAE M1T 5 M1T CAF CAF C 0 1 N N N -19.697 -20.485 1.720 0.276 -0.794 0.169 CAF M1T 6 M1T CAG CAG C 0 1 N N N -17.309 -19.977 1.848 -2.219 -0.749 0.051 CAG M1T 7 M1T CAH CAH C 0 1 N N N -21.851 -20.993 3.049 2.880 -0.615 0.212 CAH M1T 8 M1T OAI OAI O 0 1 N N N -22.570 -20.951 4.292 3.908 0.333 -0.080 OAI M1T 9 M1T CAJ CAJ C 0 1 N N N -20.299 -20.947 3.040 1.533 0.004 -0.061 CAJ M1T 10 M1T CAK CAK C 0 1 N N N -15.909 -20.607 1.863 -3.438 0.106 -0.301 CAK M1T 11 M1T HAA HAA H 0 1 N N N -24.165 -21.951 5.311 5.954 0.622 -0.098 HAA M1T 12 M1T HAAA HAAA H 0 0 N N N -24.351 -21.857 3.527 5.341 -0.437 1.194 HAAA M1T 13 M1T HAAB HAAB H 0 0 N N N -23.171 -23.004 4.248 5.409 -1.028 -0.483 HAAB M1T 14 M1T HOAC HOAC H 0 0 N N N -15.166 -19.126 2.910 -5.436 -0.207 -0.403 HOAC M1T 15 M1T HOAD HOAD H 0 0 N N N -16.216 -21.949 0.452 -3.611 0.954 1.530 HOAD M1T 16 M1T HAE HAE H 0 1 N N N -18.196 -21.832 2.426 -0.956 0.950 0.448 HAE M1T 17 M1T HAEA HAEA H 0 0 N N N -18.166 -21.529 0.657 -0.888 0.359 -1.230 HAEA M1T 18 M1T HAF HAF H 0 1 N N N -19.651 -19.387 1.684 0.221 -1.092 1.216 HAF M1T 19 M1T HAFA HAFA H 0 0 N N N -20.308 -20.838 0.876 0.290 -1.683 -0.461 HAFA M1T 20 M1T HAG HAG H 0 1 N N N -17.380 -19.245 1.030 -2.205 -1.638 -0.579 HAG M1T 21 M1T HAGA HAGA H 0 0 N N N -17.499 -19.467 2.804 -2.274 -1.047 1.098 HAGA M1T 22 M1T HAH HAH H 0 1 N N N -22.129 -21.943 2.570 3.009 -1.496 -0.416 HAH M1T 23 M1T HAHA HAHA H 0 0 N N N -22.184 -20.115 2.476 2.940 -0.905 1.261 HAHA M1T 24 M1T HAK HAK H 0 1 N N N -15.869 -21.373 2.651 -3.339 0.477 -1.321 HAK M1T 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 M1T CAA OAI SING N N 1 M1T OAB CAJ DOUB N N 2 M1T OAC CAK SING N N 3 M1T OAD CAK SING N N 4 M1T CAE CAF SING N N 5 M1T CAE CAG SING N N 6 M1T CAF CAJ SING N N 7 M1T CAG CAK SING N N 8 M1T CAH OAI SING N N 9 M1T CAH CAJ SING N N 10 M1T CAA HAA SING N N 11 M1T CAA HAAA SING N N 12 M1T CAA HAAB SING N N 13 M1T OAC HOAC SING N N 14 M1T OAD HOAD SING N N 15 M1T CAE HAE SING N N 16 M1T CAE HAEA SING N N 17 M1T CAF HAF SING N N 18 M1T CAF HAFA SING N N 19 M1T CAG HAG SING N N 20 M1T CAG HAGA SING N N 21 M1T CAH HAH SING N N 22 M1T CAH HAHA SING N N 23 M1T CAK HAK 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 M1T SMILES ACDLabs 12.01 "O=C(CCCC(O)O)COC" M1T SMILES_CANONICAL CACTVS 3.370 "COCC(=O)CCCC(O)O" M1T SMILES CACTVS 3.370 "COCC(=O)CCCC(O)O" M1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COCC(=O)CCCC(O)O" M1T SMILES "OpenEye OEToolkits" 1.7.0 "COCC(=O)CCCC(O)O" M1T InChI InChI 1.03 "InChI=1S/C7H14O4/c1-11-5-6(8)3-2-4-7(9)10/h7,9-10H,2-5H2,1H3" M1T InChIKey InChI 1.03 SIDFLZMSYWLVLY-UHFFFAOYSA-N # 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 M1T "SYSTEMATIC NAME" ACDLabs 12.01 6,6-dihydroxy-1-methoxyhexan-2-one M1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 6,6-dihydroxy-1-methoxy-hexan-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M1T "Create component" 2010-09-14 PDBJ M1T "Modify descriptor" 2011-06-04 RCSB #