BioLiP

PDB

BioLiP

PDB CCD ID:

3FE

Number of entries in BioLiP:

Chemical formula:

C17 H15 N5 O

InChI:

InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)

InChIKey:

BHTWDJBVZQBRKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
CACTVS 3.385	N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N

Name:

3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

ChEMBL:

CHEMBL3393348

ZINC:

ZINC000210747484

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).