BioLiP

PDB

BioLiP

PDB CCD ID:

V6H

Number of entries in BioLiP:

Chemical formula:

C24 H30 F2 N6 O2

InChI:

InChI=1S/C24H30F2N6O2/c25-17-8-9-20(26)16(13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)

InChIKey:

CGCYACANDHXNLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O)F
CACTVS 3.385	Fc1ccc(F)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1

Name:

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

ChEMBL:

CHEMBL4856516

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).