BioLiP

PDB

BioLiP

PDB CCD ID:

6TE

Number of entries in BioLiP:

Chemical formula:

C12 H17 N5 O2 S

InChI:

InChI=1S/C12H17N5O2S/c1-17(9-5-8(6-9)16-20(2,18)19)12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14,15)/t8-,9+

InChIKey:

QZOGHNDWZHFIJP-DTORHVGOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CN(c1c2cc[nH]c2ncn1)C3CC(C3)NS(=O)(=O)C
CACTVS 3.385	CN([CH]1C[CH](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23
CACTVS 3.385	CN([C@H]1C[C@H](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23

Name:

~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide

ChEMBL:

CHEMBL4100431

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).