BioLiP

PDB

BioLiP

PDB CCD ID:

V6B

Number of entries in BioLiP:

Chemical formula:

C24 H30 Br2 N6 O3

InChI:

InChI=1S/C24H30Br2N6O3/c1-15-11-20(26)16(12-19(15)25)13-28-23-29-14-18(21(31-23)30-17-5-2-3-6-17)22(33)27-7-4-8-32-9-10-35-24(32)34/h11-12,14,17H,2-10,13H2,1H3,(H,27,33)(H2,28,29,30,31)

InChIKey:

BPLPIBNWDLPUKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)cc1Br
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Br

Name:

2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL4850857

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).