SEQ2FUN

BioLiP

PDB CCD ID: 46M
Number of entries in BioLiP: 1
Chemical formula: C9 H14 O8
InChI: InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
InChIKey: QVVFNJUJKXWFAU-BDIBXJNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
CACTVS 3.341C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
CACTVS 3.341C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
ACDLabs 10.04O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C
OpenEye OEToolkits 1.5.0C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O
Name:(4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID;
[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
DrugBank: DB04597
ZINC: ZINC000006415582
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).