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BioLiP

PDB CCD ID: 4UN
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O5 S
InChI: InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
InChIKey: SXDBFKLPNPUPRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
OpenEye OEToolkits 1.5.0Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C
ACDLabs 10.04O=S(=O)(O)Nc1ccc(cc1)CC(c2nc(on2)C)(c3nc(on3)C)Cc4ccccc4
Name:{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID
DrugBank: DB07127
ZINC: ZINC000016052092
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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