BioLiP

PDB

BioLiP

PDB CCD ID:

4NR

Number of entries in BioLiP:

Chemical formula:

C12 H10 F N5

InChI:

InChI=1S/C12H10FN5/c13-7-3-1-6(2-4-7)8-5-16-11-9(8)10(14)17-12(15)18-11/h1-5H,(H5,14,15,16,17,18)

InChIKey:

SVEXZYXFUHRTHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1
ACDLabs 12.01	Fc3ccc(C1=CN=C2C1=C(N=C(N)N2)N)cc3
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F

Name:

5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL3318802

ZINC:

ZINC000222800399

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).