BioLiP

PDB

BioLiP

PDB CCD ID:

EXO

Number of entries in BioLiP:

Chemical formula:

C7 H12 O4

InChI:

InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4-11H,1-2H2/t4-,5-,6+,7+/m1/s1

InChIKey:

DRZDCPGIBPDBFY-JWXFUTCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C=C1C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O
CACTVS 3.341	O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04	OC1CC(=C)/C(O)C(O)C1O
CACTVS 3.341	O[CH]1CC(=C)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	C=C1CC(C(C(C1O)O)O)O

Name:

(1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL

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).