BioLiP

PDB

BioLiP

PDB CCD ID:

OPL

Number of entries in BioLiP:

Chemical formula:

C5 H10 O4

InChI:

InChI=1S/C5H10O4/c1-3(5(8)9)4(7)2-6/h2-5,7-9H,1H3/t3-,4+/m1/s1

InChIKey:

NTSABUYTFOFFJR-DMTCNVIQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C(C=O)O)C(O)O
CACTVS 3.370	C[C@@H](C(O)O)[C@@H](O)C=O
ACDLabs 12.01	O=CC(O)C(C)C(O)O
OpenEye OEToolkits 1.7.6	C[C@H]([C@H](C=O)O)C(O)O
CACTVS 3.370	C[CH](C(O)O)[CH](O)C=O

Name:

(2R,3R)-2,4,4-trihydroxy-3-methylbutanal

ZINC:

ZINC000098209270

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).