BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJI

Number of entries in BioLiP:

Chemical formula:

C12 H12 N6

InChI:

InChI=1S/C12H12N6/c1-3-16-18(5-1)9-6-17(7-9)12-10-2-4-13-11(10)14-8-15-12/h1-5,8-9H,6-7H2,(H,13,14,15)

InChIKey:

GPQSZYLATAYIPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cnn(c1)C2CN(C2)c3c4cc[nH]c4ncn3
CACTVS 3.385	C1C(CN1c2ncnc3[nH]ccc23)n4cccn4
ACDLabs 14.52	C1N(CC1n1cccn1)c1ncnc2[NH]ccc21

Name:

4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

ChEMBL:

CHEMBL3465318

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).