BioLiP

PDB

BioLiP

PDB CCD ID:

72Y

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl2 N5

InChI:

InChI=1S/C14H13Cl2N5/c1-7-5-18-10(8(2)11(7)15)6-21-4-3-9-12(16)19-14(17)20-13(9)21/h3-5H,6H2,1-2H3,(H2,17,19,20)

InChIKey:

UTYKALJIQPGPEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1cnc(c(c1Cl)C)Cn2ccc3c2nc(nc3Cl)N
CACTVS 3.385	Cc1cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl

Name:

4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

ChEMBL:

CHEMBL3898024

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).