BioLiP

PDB

BioLiP

PDB CCD ID:

1K6

Number of entries in BioLiP:

Chemical formula:

C8 H14 O4

InChI:

InChI=1S/C8H14O4/c1-3-5(2)6(4-9)7(10)8(11)12/h4-7,10H,3H2,1-2H3,(H,11,12)/t5-,6-,7+/m0/s1

InChIKey:

XJNPFECBRCIGIN-LYFYHCNISA-N

SMILES:

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

Name:

(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid

ZINC:

ZINC000098207981

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).