BioLiP

PDB

BioLiP

PDB CCD ID:

YC3

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O2 S

InChI:

InChI=1S/C16H17NO2S/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-20/h1-8,15,20H,9-10,17H2,(H,18,19)/t15-/m0/s1

InChIKey:

NBALBHDXCXZFNI-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1cccc(c1)c2ccccc2CS)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CS)c2cccc(c2)C[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](Cc1cccc(c1)c2ccccc2CS)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CS)c2cccc(c2)CC(C(=O)O)N
ACDLabs 12.01	SCc1ccccc1c1cccc(CC(N)C(=O)O)c1

Name:

3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine

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).