BioLiP

PDB

BioLiP

PDB CCD ID:

V44

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O2 S

InChI:

InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1

InChIKey:

JSRXQYXKAMXSOP-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C
OpenEye OEToolkits 2.0.7	Cn1ccnc1C(CSCC(C(=O)O)N)c2nccn2C
OpenEye OEToolkits 2.0.7	Cn1ccnc1C(CSC[C@@H](C(=O)O)N)c2nccn2C
ACDLabs 12.01	C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O
CACTVS 3.385	Cn1ccnc1C(CSC[C@H](N)C(O)=O)c2nccn2C

Name:

S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine

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).