BioLiP

PDB

BioLiP

PDB CCD ID:

V5W

Number of entries in BioLiP:

Chemical formula:

C23 H28 Cl2 N6 O3

InChI:

InChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)

InChIKey:

XYASHXPUZJDWIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl

Name:

4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
71552942

ChEMBL:

CHEMBL2312304

ZINC:

ZINC000095596939

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).