BioLiP

PDB

BioLiP

PDB CCD ID:

6LO

Number of entries in BioLiP:

Chemical formula:

C26 H27 N5 O2

InChI:

InChI=1S/C26H27N5O2/c1-17(32)28-13-19-10-21(11-19)31-14-23(24-25(27)29-16-30-26(24)31)20-8-5-9-22(12-20)33-15-18-6-3-2-4-7-18/h2-9,12,14,16,19,21H,10-11,13,15H2,1H3,(H,28,32)(H2,27,29,30)

InChIKey:

BUCAFRXFNHCHRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC(=O)NCC1CC(C1)n2cc(c3c2ncnc3N)c4cccc(c4)OCc5ccccc5
CACTVS 3.385	CC(=O)NCC1CC(C1)n2cc(c3cccc(OCc4ccccc4)c3)c5c(N)ncnc25
ACDLabs 12.01	c12c(c(N)ncn1)c(cn2C3CC(C3)CNC(=O)C)c4cccc(c4)OCc5ccccc5

Name:

N-[(3-{4-amino-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}cyclobutyl)methyl]acetamide

ChEMBL:

CHEMBL3981139

ZINC:

ZINC000033998829

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).