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BioLiP

PDB CCD ID: DT4
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N8 O2 S
InChI: InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
InChIKey: LVRKQJAEQWVSCM-HAQNSBGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H]1CC[C@H](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4ncnc4n2
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCC(CC4)N)S(=O)(=O)N
CACTVS 3.341N[CH]1CC[CH](CC1)Nc2cc(Nc3ccc(cc3)[S](N)(=O)=O)n4ncnc4n2
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCC(N)CC4
Name:4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
ChEMBL: CHEMBL380331
DrugBank: DB07687
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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