BioLiP

PDB

BioLiP

PDB CCD ID:

S0R

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O3

InChI:

InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1

InChIKey:

POLGZPYHEPOBFG-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)O)NC(=O)c1ccccc1
CACTVS 3.385	CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)O)NC(=O)c1ccccc1

Name:

(2S)-2-benzamido-4-methyl-pentanoic acid

ChEMBL:

CHEMBL22902

ZINC:

ZINC000000399556

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).