BioLiP

PDB

BioLiP

PDB CCD ID:

9IS

Number of entries in BioLiP:

Chemical formula:

C19 H16 N4 O2

InChI:

InChI=1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)

InChIKey:

BDYNACMDWPBSRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3

Name:

~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChEMBL:

CHEMBL5193488

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).