BioLiP

PDB

BioLiP

PDB CCD ID:

QZW

Number of entries in BioLiP:

Chemical formula:

C17 H15 N5 O S

InChI:

InChI=1S/C17H15N5OS/c1-10-21-16-15(17(22-10)23-8-11-3-5-24-9-11)13(7-20-16)12-2-4-19-14(18)6-12/h2-7,9H,8H2,1H3,(H2,18,19)(H,20,21,22)

InChIKey:

BWRQNVDGLTUELI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)OCc4ccsc4
CACTVS 3.385	Cc1nc2[nH]cc(c3ccnc(N)c3)c2c(OCc4cscc4)n1

Name:

4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine

ChEMBL:

CHEMBL5091510

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).