BioLiP

PDB

BioLiP

PDB CCD ID:

KME

Number of entries in BioLiP:

Chemical formula:

C12 H20 O8

InChI:

InChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3-4,7-10,13-15H,5-6H2,1-2H3,(H,16,17)/b4-3+/t7-,8-,9-,10-,12-/m1/s1

InChIKey:

HGSGCVUFLKROQP-PPCCDUSGSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CO[CH](CO)[CH]1O[C](C[CH](O)[CH]1O)(OC=CC)C(O)=O
CACTVS 3.352	CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O\C=C\C)C(O)=O
OpenEye OEToolkits 1.7.0	CC=COC1(CC(C(C(O1)C(CO)OC)O)O)C(=O)O
OpenEye OEToolkits 1.7.0	C/C=C/O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)OC)O)O)C(=O)O
ACDLabs 11.02	O=C(O)C1(O/C=C/C)OC(C(O)C(O)C1)C(OC)CO

Name:

(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosidonic acid;
(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulosidonic acid;
(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-D-manno-oct-2-ulosidonic acid;
(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-manno-oct-2-ulosidonic acid

ZINC:

ZINC000058649418

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).