BioLiP

PDB

BioLiP

PDB CCD ID:

VAL

Number of entries in BioLiP:

174

Chemical formula:

C5 H11 N O2

InChI:

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

InChIKey:

KZSNJWFQEVHDMF-BYPYZUCNSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)O)N
CACTVS 3.341	CC(C)[C@H](N)C(O)=O
CACTVS 3.341	CC(C)[CH](N)C(O)=O

Name:

VALINE

ChEMBL:

CHEMBL43068

DrugBank:

DB00161

ZINC:

ZINC000000895099

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).