BioLiP

PDB

BioLiP

PDB CCD ID:

9IV

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl N4 O

InChI:

InChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)

InChIKey:

NHZNMMAEOYALKY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)Cl

Name:

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

ChEMBL:

CHEMBL5200069

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).