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BioLiP

PDB CCD ID: XKO
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N8 O7 S
InChI: InChI=1S/C24H26N8O7S/c1-25-24-29-22-18(21-26-8-9-31(21)24)28-12-32(22)23-20(35)19(34)16(39-23)11-38-40(36,37)30-17(33)7-6-13-10-27-15-5-3-2-4-14(13)15/h2-5,8-10,12,16,19-20,23,27,34-35H,6-7,11H2,1H3,(H,25,29)(H,30,33)/t16-,19-,20-,23-/m1/s1
InChIKey: MCGJNWYQNXMIEN-UGTJMOTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COS(=O)(=O)NC(=O)CCc5c[nH]c6c5cccc6)O)O
CACTVS 3.385CNc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O
CACTVS 3.385CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7CNc1nc2c(c3n1ccn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)CCc5c[nH]c6c5cccc6)O)O
Name:5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine;
[(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
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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