BioLiP

PDB

BioLiP

PDB CCD ID:

4GJ

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 O2 S2

InChI:

InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1

InChIKey:

KKZLPOFNAGBKFL-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cnccc1SSC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.6	c1cnccc1SSCC(C(=O)O)N
CACTVS 3.385	N[CH](CSSc1ccncc1)C(O)=O
CACTVS 3.385	N[C@@H](CSSc1ccncc1)C(O)=O
ACDLabs 12.01	n1ccc(SSCC(N)C(O)=O)cc1

Name:

3-(pyridin-4-yldisulfanyl)-L-alanine

ZINC:

ZINC000263620650

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).