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BioLiP

PDB CCD ID: D7D
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2
CACTVS 3.385CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2ncnc3[nH]ccc23
CACTVS 3.385CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23
ACDLabs 12.01c31nccc1c(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, Peter L 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).

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