BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJY

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4

InChI:

InChI=1S/C15H22N4/c1-9-10(2)18-13-12(9)14(17-8-16-13)19-11-6-5-7-15(11,3)4/h8,11H,5-7H2,1-4H3,(H2,16,17,18,19)/t11-/m1/s1

InChIKey:

OQGOPFFJFGNBKF-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2ncnc(N[CH]3CCCC3(C)C)c2c1C
ACDLabs 14.52	CC1(C)CCCC1Nc1ncnc2[NH]c(C)c(C)c21
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC3CCCC3(C)C)C
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c2c1c(ncn2)N[C@@H]3CCCC3(C)C)C
CACTVS 3.385	Cc1[nH]c2ncnc(N[C@@H]3CCCC3(C)C)c2c1C

Name:

N-[(1R)-2,2-dimethylcyclopentyl]-5,6-dimethyl-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).