BioLiP

PDB

BioLiP

PDB CCD ID:

GYC

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O4 S

InChI:

InChI=1S/C14H15N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-5,10,18,22H,6-7,15H2,(H,19,20)/b11-5-/t10-/m0/s1

InChIKey:

YINRVYIMXSNUJH-QIMWGGGBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)O
CACTVS 3.385	N[C@@H](CS)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.5	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)O
CACTVS 3.385	N[CH](CS)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 12.01	O=C1C(\N=C(N1CC(=O)O)C(N)CS)=C\c2ccc(O)cc2

Name:

[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
CHROMOPHORE (CYS-TYR-GLY)

ZINC:

ZINC000098208975

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).