BioLiP

PDB

BioLiP

PDB CCD ID:

IL0

Number of entries in BioLiP:

Chemical formula:

C6 H15 N O2

InChI:

InChI=1S/C6H15NO2/c1-3-4(2)5(7)6(8)9/h4-6,8-9H,3,7H2,1-2H3/t4-,5-/m0/s1

InChIKey:

SJVQJVRPJSDEAQ-WHFBIAKZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC[C@H](C)[C@H](N)C(O)O
OpenEye OEToolkits 1.7.0	CCC(C)C(C(O)O)N
OpenEye OEToolkits 1.7.0	CC[C@H](C)[C@@H](C(O)O)N
CACTVS 3.370	CC[CH](C)[CH](N)C(O)O
ACDLabs 12.01	OC(O)C(N)C(C)CC

Name:

(2S,3S)-2-amino-3-methylpentane-1,1-diol

ZINC:

ZINC000098209024

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).