SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O5

InChI:

InChI=1S/C14H12N4O5/c19-11(20)6-5-8-13(23)15-14-17(7-12(21)22)9-3-1-2-4-10(9)18(14)16-8/h1-4H,5-7H2,(H,19,20)(H,21,22)

InChIKey:

IBSCUNBMGSFHGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)N(C3=NC(=O)C(=NN23)CCC(=O)O)CC(=O)O
CACTVS 3.385	OC(=O)CCC1=NN2c3ccccc3N(CC(O)=O)C2=NC1=O

Name:

3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

ChEMBL:

ZINC:

ZINC000000033398

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).