BioLiP

PDB

BioLiP

PDB CCD ID:

Z25

Number of entries in BioLiP:

Chemical formula:

C9 H9 N5 O4

InChI:

InChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18)

InChIKey:

CGUTUVAIFLDCOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
CACTVS 3.370	NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O
ACDLabs 12.01	O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N

Name:

3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

ZINC:

ZINC000095921348

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).