BioLiP

PDB

BioLiP

PDB CCD ID:

FSQ

Number of entries in BioLiP:

Chemical formula:

C8 H14 O5

InChI:

InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1

InChIKey:

OFMSIUGUPGSXKY-SKHQTKALSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@]1(C[C@H](C[C@H]([C@@H]1O)O)C(=O)O)O
OpenEye OEToolkits 2.0.6	CC1(CC(CC(C1O)O)C(=O)O)O
CACTVS 3.385	C[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O

Name:

(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid

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).