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BioLiP

PDB CCD ID: SIE
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N3 O6 S2
InChI: InChI=1S/C24H33N3O6S2/c1-2-3-4-5-6-7-8-9-16-27-23(19-10-13-21(14-11-19)32-34(25,28)29)17-20-12-15-22(18-24(20)27)33-35(26,30)31/h10-15,17-18H,2-9,16H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKey: MXTDPQJZUVFANV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCn1c2cc(O[S](N)(=O)=O)ccc2cc1c3ccc(O[S](N)(=O)=O)cc3
OpenEye OEToolkits 1.5.0CCCCCCCCCCn1c2cc(ccc2cc1c3ccc(cc3)OS(=O)(=O)N)OS(=O)(=O)N
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)c3cc2ccc(OS(=O)(=O)N)cc2n3CCCCCCCCCC)N
Name:SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL-6-YL ESTER
ChEMBL: CHEMBL1235943
ZINC: ZINC000058649624
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)(download the PDF file).
  • 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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