BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKL

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O

InChI:

InChI=1S/C14H20N4O/c1-8-9(2)17-12-11(8)13(16-7-15-12)18-10(19)6-14(3,4)5/h7H,6H2,1-5H3,(H2,15,16,17,18,19)

InChIKey:

XYLAWDVAZFXABK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2ncnc(NC(=O)CC(C)(C)C)c2c1C
ACDLabs 14.52	CC(C)(C)CC(=O)Nc1ncnc2[NH]c(C)c(C)c21
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC(=O)CC(C)(C)C)C

Name:

N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide

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).