BioLiP

PDB

BioLiP

PDB CCD ID:

61Y

Number of entries in BioLiP:

Chemical formula:

C16 H15 N7

InChI:

InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)

InChIKey:

IVPOFDCEHKLJIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4
ACDLabs 12.01	c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4
OpenEye OEToolkits 2.0.4	CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4

Name:

4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

ChEMBL:

CHEMBL3813865

ZINC:

ZINC000116641670

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).