BioLiP

PDB

BioLiP

PDB CCD ID:

VME

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O2

InChI:

InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1

InChIKey:

CEMZBWPSKYISTN-YFKPBYRVSA-N

SMILES:

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

Name:

METHYL L-VALINATE;
O-METHYLVALINE

ChEMBL:

CHEMBL1209949

ZINC:

ZINC000054954741

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).