BioLiP

PDB

BioLiP

PDB CCD ID:

JL2

Number of entries in BioLiP:

Chemical formula:

C24 H23 N5 O3

InChI:

InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)

InChIKey:

KKVZKYOBQGDKIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc(c4)CCC#N
CACTVS 3.385	COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC

Name:

3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

ChEMBL:

CHEMBL206524

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).