BioLiP

PDB

BioLiP

PDB CCD ID:

48P

Number of entries in BioLiP:

Chemical formula:

C8 H12 O6

InChI:

InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1

InChIKey:

QZOLOUIVSUKSKM-JKMUOGBPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2	C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O
OpenEye OEToolkits 1.9.2	C1C(C(C(=CC1(C(=O)O)O)CO)O)O
CACTVS 3.385	OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
ACDLabs 12.01	O=C(O)C1(O)C=C(CO)C(O)C(O)C1

Name:

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

ChEMBL:

CHEMBL3233396

ZINC:

ZINC000098208479

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).