BioLiP

PDB

BioLiP

PDB CCD ID:

WPL

Number of entries in BioLiP:

Chemical formula:

C8 H14 O5

InChI:

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

InChIKey:

NMVUNDOHFYILSF-FJDLHZNMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CC(CC(C1O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.6	C[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O
CACTVS 3.385	C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
CACTVS 3.385	C[C@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O

Name:

(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-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).