BioLiP

PDB

BioLiP

PDB CCD ID:

XRO

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O4

InChI:

InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22)

InChIKey:

HLSGPFKGIFERQZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N
CACTVS 3.370	OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1

Name:

5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990961

ZINC:

ZINC000095920758

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).