BioLiP

PDB

BioLiP

PDB CCD ID:

A1A19

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4

InChI:

InChI=1S/C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)

InChIKey:

WVJFFHQKDQYWCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Nc1ncnc2c1c(C)c(C)n2Cc1ccccc1
OpenEye OEToolkits 3.1.0.0	Cc1c(n(c2c1c(ncn2)N)Cc3ccccc3)C
CACTVS 3.385	Cc1n(Cc2ccccc2)c3ncnc(N)c3c1C

Name:

7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ChEMBL:

CHEMBL1384903

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).