BioLiP

PDB

BioLiP

PDB CCD ID:

UMT

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O

InChI:

InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2

InChIKey:

UEMXDZGQUZIRAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
CACTVS 3.385	C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2

Name:

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

ChEMBL:

CHEMBL5202939

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).