BioLiP

PDB

BioLiP

PDB CCD ID:

QYX

Number of entries in BioLiP:

Chemical formula:

C16 H18 N3 O4 S

InChI:

InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,17H,6-9H2,1H3,(H-,20,21,22)/p+1/b17-12-

InChIKey:

NWLFIBLWZFPHLC-ATVHPVEESA-O

SMILES:

Software	SMILES
CACTVS 3.385	CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2
OpenEye OEToolkits 3.1.0.0	CSCCC(=N)C1=[N+](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/CCSC)\C1=[N+](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O

Name:

2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-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).