BioLiP

PDB

BioLiP

PDB CCD ID:

B52

Number of entries in BioLiP:

Chemical formula:

C10 H11 N5 O4

InChI:

InChI=1S/C10H11N5O4/c1-3(9(18)19)5-6(16)4-7(15(2)14-5)12-10(11)13-8(4)17/h3H,1-2H3,(H,18,19)(H3,11,12,13,17)/t3-/m1/s1

InChIKey:

XUKTUWRGSZSUGO-GSVOUGTGSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
CACTVS 3.341	C[CH](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
CACTVS 3.341	C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.5.0	C[C@H](C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
OpenEye OEToolkits 1.5.0	CC(C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O

Name:

(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

ZINC:

ZINC000039233407

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).