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BioLiP

PDB CCD ID: 66I
Number of entries in BioLiP: 5
Chemical formula: C20 H23 F2 N7 O9 S
InChI: InChI=1S/C20H23F2N7O9S/c21-20(22)38-18-12-15(24)25-7-26-16(12)29(27-18)19-14(32)13(31)11(37-19)6-36-39(34,35)28-17(33)10(23)5-8-1-3-9(30)4-2-8/h1-4,7,10-11,13-14,19-20,30-32H,5-6,23H2,(H,28,33)(H2,24,25,26)/t10-,11+,13+,14+,19+/m0/s1
InChIKey: MUBAQGITUFCKMG-IFHUHSRSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3nc(OC(F)F)c4c(N)ncnc34
ACDLabs 12.01Oc1ccc(cc1)CC(N)C(=O)NS(=O)(=O)OCC1OC(n2nc(OC(F)F)c3c(N)ncnc32)C(O)C1O
CACTVS 3.385N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3nc(OC(F)F)c4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3c4c(c(ncn4)N)c(n3)OC(F)F)O)O)N)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)c(n3)OC(F)F)O)O)N)O
Name:{(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)
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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