BioLiP

PDB

BioLiP

PDB CCD ID:

ULZ

Number of entries in BioLiP:

Chemical formula:

C18 H19 Br N4 O

InChI:

InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2

InChIKey:

LPEIQZYVQYBIQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
CACTVS 3.385	Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1

Name:

4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

ChEMBL:

CHEMBL5209191

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).