SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O3

InChI:

InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)

InChIKey:

PPJRWFFVCKGABJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
OpenEye OEToolkits 1.7.0	CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C

Name:

3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile

ChEMBL:

ZINC:

ZINC000049036309

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).