BioLiP

PDB

BioLiP

PDB CCD ID:

HKS

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O6 S

InChI:

InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1

InChIKey:

SXISMOAILJWTID-NKWVEPMBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N
CACTVS 3.385	N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(O)=O
CACTVS 3.385	N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O
ACDLabs 12.01	C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O
OpenEye OEToolkits 2.0.6	c1c(cc(c(c1O)O)SC[C@H](C(=O)O)N)C[C@@H](C(=O)O)N

Name:

3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine;
5-cysteinyl-3,4-dihydroxyphenylalanine;
5-Cys-DOPA

ZINC:

ZINC000005783976

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).