BioLiP

PDB

BioLiP

PDB CCD ID:

13E

Number of entries in BioLiP:

Chemical formula:

C14 H22 N2 O2 S

InChI:

InChI=1S/C14H22N2O2S/c1-19-8-7-13(14(17)18)16-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10,15H2,1H3,(H,17,18)/t12-,13-/m0/s1

InChIKey:

NHMOMUGXIBIDTK-STQMWFEESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.6	CSCC[C@@H](C(=O)O)NC[C@H](Cc1ccccc1)N
ACDLabs 12.01	O=C(O)C(NCC(N)Cc1ccccc1)CCSC
OpenEye OEToolkits 1.7.6	CSCCC(C(=O)O)NCC(Cc1ccccc1)N
CACTVS 3.385	CSCC[C@H](NC[C@@H](N)Cc1ccccc1)C(O)=O

Name:

N-[(2S)-2-amino-3-phenylpropyl]-L-methionine

ZINC:

ZINC000098207916

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).