BioLiP

PDB

BioLiP

PDB CCD ID:

YAQ

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N3 O

InChI:

InChI=1S/C18H20ClN3O/c1-3-4-5-10-21-13(2)11-17(23)22-12-16(20-18(21)22)14-6-8-15(19)9-7-14/h6-9,11-12H,3-5,10H2,1-2H3

InChIKey:

SJBGJXBZVGMLLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
ACDLabs 12.01	Clc1ccc(cc1)c1cn2c(n1)N(CCCCC)C(C)=CC2=O
OpenEye OEToolkits 2.0.7	CCCCCN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl

Name:

(4S)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8H)-one

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).