data_CDG # _chem_comp.id CDG _chem_comp.name "METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOPYRANOSIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-04-25 _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 264.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GYK _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 CDG C1 C1 C 0 1 N N R 89.950 32.686 4.905 0.382 -0.258 2.335 C1 CDG 1 CDG C2 C2 C 0 1 N N R 90.745 32.684 6.260 -1.022 0.268 2.029 C2 CDG 2 CDG C3 C3 C 0 1 N N R 92.288 32.770 5.988 -1.599 -0.528 0.876 C3 CDG 3 CDG C4 C4 C 0 1 N N R 92.737 31.673 4.982 -0.625 -0.499 -0.300 C4 CDG 4 CDG C5 C5 C 0 1 N N R 91.931 31.806 3.665 0.771 -0.927 0.161 C5 CDG 5 CDG C6 C6 C 0 1 N N N 92.359 30.651 2.723 1.736 -0.808 -1.027 C6 CDG 6 CDG C7 C7 C 0 1 N N R 92.713 29.128 4.735 0.349 0.772 -1.961 C7 CDG 7 CDG C8 C8 C 0 1 N N N 94.286 28.991 4.609 -0.083 -0.338 -2.883 C8 CDG 8 CDG C9 C9 C 0 1 N N N 92.360 27.795 5.342 0.298 2.102 -2.715 C9 CDG 9 CDG O1 O1 O 0 1 N N N 88.531 32.428 5.129 0.920 0.444 3.457 O1 CDG 10 CDG O2 O2 O 0 1 N N N 90.322 33.783 7.069 -1.854 0.116 3.181 O2 CDG 11 CDG O3 O3 O 0 1 N N N 93.028 32.612 7.201 -2.842 0.055 0.482 O3 CDG 12 CDG O4 O4 O 0 1 N N N 92.495 30.340 5.577 -0.538 0.829 -0.845 O4 CDG 13 CDG O5 O5 O 0 1 N N N 90.501 31.699 3.957 1.223 -0.060 1.202 O5 CDG 14 CDG O6 O6 O 0 1 N N N 92.190 29.343 3.357 1.685 0.529 -1.527 O6 CDG 15 CDG O8A O8A O 0 1 N N N 95.024 29.506 5.494 -1.384 -0.643 -3.002 O8A CDG 16 CDG O8B O8B O 0 1 N N N 94.776 28.416 3.609 0.742 -0.953 -3.516 O8B CDG 17 CDG C10 C10 C 0 1 N N N 88.119 31.040 5.246 2.224 -0.090 3.692 C10 CDG 18 CDG H1 H1 H 0 1 N N N 90.049 33.698 4.447 0.327 -1.322 2.566 H1 CDG 19 CDG H2 H2 H 0 1 N N N 90.528 31.734 6.802 -0.967 1.321 1.754 H2 CDG 20 CDG H3 H3 H 0 1 N N N 92.520 33.771 5.554 -1.763 -1.559 1.189 H3 CDG 21 CDG H4 H4 H 0 1 N N N 93.824 31.791 4.765 -0.974 -1.184 -1.073 H4 CDG 22 CDG H5 H5 H 0 1 N N N 92.148 32.788 3.184 0.745 -1.956 0.519 H5 CDG 23 CDG H6C1 1H6C H 0 0 N N N 93.402 30.792 2.355 2.750 -1.037 -0.698 H6C1 CDG 24 CDG H6C2 2H6C H 0 0 N N N 91.821 30.702 1.747 1.438 -1.503 -1.811 H6C2 CDG 25 CDG H9C1 1H9C H 0 0 N N N 92.523 26.889 4.713 0.961 2.056 -3.580 H9C1 CDG 26 CDG H9C2 2H9C H 0 0 N N N 91.302 27.816 5.694 -0.721 2.292 -3.050 H9C2 CDG 27 CDG H9C3 3H9C H 0 0 N N N 92.898 27.675 6.311 0.619 2.907 -2.054 H9C3 CDG 28 CDG HA HA H 0 1 N N N 90.803 33.782 7.888 -1.451 0.638 3.887 HA CDG 29 CDG HB HB H 0 1 N N N 93.962 32.664 7.036 -3.426 0.017 1.252 HB CDG 30 CDG H8A H8A H 0 1 N N N 95.967 29.424 5.418 -1.662 -1.356 -3.593 H8A CDG 31 CDG H101 1H10 H 0 0 N N N 87.035 30.843 5.417 2.677 0.418 4.543 H101 CDG 32 CDG H102 2H10 H 0 0 N N N 88.717 30.542 6.045 2.146 -1.156 3.905 H102 CDG 33 CDG H103 3H10 H 0 0 N N N 88.461 30.475 4.348 2.843 0.059 2.808 H103 CDG 34 # 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 CDG C1 C2 SING N N 1 CDG C1 O1 SING N N 2 CDG C1 O5 SING N N 3 CDG C1 H1 SING N N 4 CDG C2 C3 SING N N 5 CDG C2 O2 SING N N 6 CDG C2 H2 SING N N 7 CDG C3 C4 SING N N 8 CDG C3 O3 SING N N 9 CDG C3 H3 SING N N 10 CDG C4 C5 SING N N 11 CDG C4 O4 SING N N 12 CDG C4 H4 SING N N 13 CDG C5 C6 SING N N 14 CDG C5 O5 SING N N 15 CDG C5 H5 SING N N 16 CDG C6 O6 SING N N 17 CDG C6 H6C1 SING N N 18 CDG C6 H6C2 SING N N 19 CDG C7 C8 SING N N 20 CDG C7 C9 SING N N 21 CDG C7 O4 SING N N 22 CDG C7 O6 SING N N 23 CDG C8 O8A SING N N 24 CDG C8 O8B DOUB N N 25 CDG C9 H9C1 SING N N 26 CDG C9 H9C2 SING N N 27 CDG C9 H9C3 SING N N 28 CDG O1 C10 SING N N 29 CDG O2 HA SING N N 30 CDG O3 HB SING N N 31 CDG O8A H8A SING N N 32 CDG C10 H101 SING N N 33 CDG C10 H102 SING N N 34 CDG C10 H103 SING N N 35 # 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 CDG SMILES ACDLabs 10.04 "O=C(O)C1(OCC2OC(OC)C(O)C(O)C2O1)C" CDG SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)[C@H]1O)C(O)=O" CDG SMILES CACTVS 3.341 "CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1O)C(O)=O" CDG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)OC)O)O)C(=O)O" CDG SMILES "OpenEye OEToolkits" 1.5.0 "CC1(OCC2C(O1)C(C(C(O2)OC)O)O)C(=O)O" CDG InChI InChI 1.03 "InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1" CDG InChIKey InChI 1.03 ZDZVLEQWFATHTF-IJWOWSJNSA-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 CDG "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside" CDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic 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 CDG "Create component" 2002-04-25 EBI CDG "Modify descriptor" 2011-06-04 RCSB #