BioLiP

PDB

BioLiP

PDB CCD ID:

XNW

Number of entries in BioLiP:

Chemical formula:

C15 H18 O7

InChI:

InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1

InChIKey:

KDOXKRDIRCHNDT-YODMDTAWSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1
OpenEye OEToolkits 1.6.1	COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O
OpenEye OEToolkits 1.6.1	COc1ccc(cc1)C[C@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
CACTVS 3.352	COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1
ACDLabs 10.04	O=C1C(O)C(O)CC(O)(C(=O)O)C1Cc2ccc(OC)cc2

Name:

(1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID;
(2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID

ZINC:

ZINC000058638839

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).