BioLiP

PDB

BioLiP

PDB CCD ID:

EJ5

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O4

InChI:

InChI=1S/C14H15N3O4/c15-14-16-11(18)10(12(19)17-14)3-1-2-8-4-6-9(7-5-8)13(20)21/h4-7H,1-3H2,(H,20,21)(H4,15,16,17,18,19)

InChIKey:

GBBVOAWLGQEGEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=NC(=C(CCCc2ccc(cc2)C(O)=O)C(=O)N1)O
ACDLabs 10.04	O=C1C(=C(O)N=C(N)N1)CCCc2ccc(C(=O)O)cc2
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCCC2=C(N=C(NC2=O)N)O)C(=O)O

Name:

4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)propyl]benzoic acid

ZINC:

ZINC000005588655

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).