BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJQ

Number of entries in BioLiP:

Chemical formula:

C14 H19 F3 N4

InChI:

InChI=1S/C14H19F3N4/c1-4-9-5-18-11-10(9)12(21-8-20-11)19-7-13(2,3)6-14(15,16)17/h5,8H,4,6-7H2,1-3H3,(H2,18,19,20,21)

InChIKey:

RNMNQKUTWUVHFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c[nH]c2ncnc(NCC(C)(C)CC(F)(F)F)c12
ACDLabs 14.52	FC(F)(F)CC(C)(C)CNc1ncnc2[NH]cc(CC)c21
OpenEye OEToolkits 3.1.0.0	CCc1c[nH]c2c1c(ncn2)NCC(C)(C)CC(F)(F)F

Name:

5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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).