BioLiP

PDB

BioLiP

PDB CCD ID:

QIP

Number of entries in BioLiP:

Chemical formula:

C9 H14 N4 O4 S

InChI:

InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1

InChIKey:

IAJSNMSZNKJHRX-QFQXNISHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSCCC(=N)C1(NC(=O)CN1C(=O)C(=O)N)O
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/CCSC)\[C@@]1(NC(=O)CN1C(=O)C(=O)N)O
CACTVS 3.385	CSCCC(=N)[C@]1(O)NC(=O)CN1C(=O)C(N)=O
CACTVS 3.385	CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O

Name:

2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide;
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).