BioLiP

PDB

BioLiP

PDB CCD ID:

XH2

Number of entries in BioLiP:

Chemical formula:

C9 H14 O6

InChI:

InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1

InChIKey:

HVNZLWXJZRWNGG-BHNWBGBOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C(C(C(=CC1(C(=O)O)O)CCO)O)O
CACTVS 3.385	OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.7.6	C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O
ACDLabs 12.01	O=C(O)C1(O)C=C(CCO)C(O)C(O)C1
CACTVS 3.385	OCCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O

Name:

(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid

ChEMBL:

CHEMBL3233397

ZINC:

ZINC000098209609

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).