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BioLiP

PDB CCD ID: DT2
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N7 O2 S
InChI: InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
InChIKey: VPOGRVWIIVMWRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCCCC4
CACTVS 3.341N[S](=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc4ncnn24)cc1
Name:4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
ChEMBL: CHEMBL203569
DrugBank: DB07686
ZINC: ZINC000014948100
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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