BioLiP

PDB

BioLiP

PDB CCD ID:

41H

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2

InChI:

InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1

InChIKey:

IRZQDMYEJPNDEN-CBAPKCEASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]([C@H](N)C(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.6	CC(c1ccccc1)C(C(=O)O)N
OpenEye OEToolkits 1.7.6	C[C@@H](c1ccccc1)[C@@H](C(=O)O)N
ACDLabs 12.01	O=C(O)C(N)C(c1ccccc1)C
CACTVS 3.385	C[CH]([CH](N)C(O)=O)c1ccccc1

Name:

(betaS)-beta-methyl-L-phenylalanine

ZINC:

ZINC000000406111

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).