SEQ2FUN

BioLiP

PDB CCD ID: MCU
Number of entries in BioLiP: 1
Chemical formula: C8 H14 O7
InChI: InChI=1S/C8H14O7/c1-13-5-3(9)4(10)7(11)15-6(5)8(12)14-2/h3-7,9-11H,1-2H3/t3-,4-,5+,6+,7-/m1/s1
InChIKey: MKGHDZIEKZPBCZ-ULQPCXBYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C1OC(O)C(O)C(O)C1OC
CACTVS 3.370CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC
CACTVS 3.370CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(=O)OC
OpenEye OEToolkits 1.7.6CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)OC)O)O)O
OpenEye OEToolkits 1.7.6COC1C(C(C(OC1C(=O)OC)O)O)O
Name:methyl 4-O-methyl-beta-D-glucopyranuronate;
methyl (2S,3S,4R,5R,6R)-3-methoxy-4,5,6-tris(oxidanyl)oxane-2-carboxylate
ZINC: ZINC000077303174
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).