BioLiP

PDB

BioLiP

PDB CCD ID:

D7D

Number of entries in BioLiP:

Chemical formula:

C14 H21 N5 O2 S

InChI:

InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+

InChIKey:

IUEWXNHSKRWHDY-PHIMTYICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2
CACTVS 3.385	CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2ncnc3[nH]ccc23
CACTVS 3.385	CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23
ACDLabs 12.01	c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3

Name:

N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

ChEMBL:

CHEMBL3655081

DrugBank:

DB14973

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).