BioLiP

PDB

BioLiP

PDB CCD ID:

V6E

Number of entries in BioLiP:

Chemical formula:

C24 H30 Cl2 N6 O2

InChI:

InChI=1S/C24H30Cl2N6O2/c25-19-9-8-16(13-20(19)26)14-28-24-29-15-18(22(31-24)30-17-5-1-2-6-17)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,17H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)

InChIKey:

YQQNQEYAEXRCJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)cc1Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O)Cl)Cl

Name:

4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

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).