BioLiP

PDB

BioLiP

PDB CCD ID:

Q2K

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O4 S

InChI:

InChI=1S/C9H11N3O4S/c1-17-3-2-5(10)7-11-8(15)9(16)12(7)4-6(13)14/h10H,2-4H2,1H3,(H,13,14)/b10-5-

InChIKey:

ALPGQXTYHUGCAA-YHYXMXQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSCCC(=N)C1=NC(=O)C(=O)N1CC(=O)O
CACTVS 3.385	CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/CCSC)\C1=NC(=O)C(=O)N1CC(=O)O

Name:

2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid;
CHROMOPHORE (MET-TYR-GLY)

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).