BioLiP

PDB

BioLiP

PDB CCD ID:

M1D

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O4

InChI:

InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

InChIKey:

KCQMWMWEALWVLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C
OpenEye OEToolkits 2.0.7	CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C
CACTVS 3.385	CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O

Name:

4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid

ZINC:

ZINC000003394292

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).