BioLiP

PDB

BioLiP

PDB CCD ID:

VAI

Number of entries in BioLiP:

Chemical formula:

C5 H13 N O2

InChI:

InChI=1S/C5H13NO2/c1-3(2)4(6)5(7)8/h3-5,7-8H,6H2,1-2H3/t4-/m0/s1

InChIKey:

DGPFFTCLBDZSBH-BYPYZUCNSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000033791028

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).