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BioLiP

PDB CCD ID: IXN
Number of entries in BioLiP: 2
Chemical formula: C31 H43 N9 O8 S
InChI: InChI=1S/C31H43N9O8S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-40(38-36-20)31-34-27(32)24-28(35-31)39(19-33-24)30-26(43)25(42)23(48-30)18-47-49(45,46)37-29(44)21-15-12-13-16-22(21)41/h12-13,15-17,19,23,25-26,30,41-43H,2-11,14,18H2,1H3,(H,37,44)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1
InChIKey: IZIYHQKZTVZLLO-NYBSAPDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O[CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O)[CH]4O)c3n2
CACTVS 3.370CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N
ACDLabs 12.01O=C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc(nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N
Name:2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine;
2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine
ChEMBL: CHEMBL1198807
ZINC: ZINC000058519942
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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