BioLiP

PDB

BioLiP

PDB CCD ID:

GYS

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O5

InChI:

InChI=1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1

InChIKey:

XSUILVORURXWDH-QIMWGGGBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N)CC(=O)O)O
ACDLabs 12.01	O=C1C(\N=C(N1CC(=O)O)C(N)CO)=C\c2ccc(O)cc2
CACTVS 3.385	N[C@@H](CO)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CO)N)CC(=O)O)O
CACTVS 3.385	N[CH](CO)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O

Name:

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

DrugBank:

DB03537

ZINC:

ZINC000058627013

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).