BioLiP

PDB

BioLiP

PDB CCD ID:

TW2

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N6

InChI:

InChI=1S/C15H13FN6/c1-22-14(19-7-9-4-2-3-5-11(9)16)10(6-17)12-13(18)20-8-21-15(12)22/h2-5,8,19H,7H2,1H3,(H2,18,20,21)

InChIKey:

BJAJDULYKUREBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N
CACTVS 3.385	Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13

Name:

4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL5093047

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).