BioLiP

PDB

BioLiP

PDB CCD ID:

NRQ

Number of entries in BioLiP:

Chemical formula:

C16 H17 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/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12-

InChIKey:

QMTDZFYJRUOYRB-JEAYZUIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(CCSC)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O
OpenEye OEToolkits 1.5.0	[H]/N=C(/CCSC)\C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O
CACTVS 3.341	CSCCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341	CSCCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 10.04	O=C1C(\N=C(C(=[N@H])CCSC)N1CC(=O)O)=C\c2ccc(O)cc2

Name:

{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic 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).