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BioLiP

PDB CCD ID: QO9
Number of entries in BioLiP: 1
Chemical formula: C24 H43 N3 O8 S Si2
InChI: InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1
InChIKey: YMSLYTIPSGCZRM-DSPLJNTKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
CACTVS 3.370CC1=CN([CH]2O[CH](CO[Si](C)(C)C(C)(C)C)[C]3(O[S](=O)(=O)C=C3N)[CH]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C3OC(C2(OS(=O)(=O)C=C2N)C3O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C)C
CACTVS 3.370CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O
Name:1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL1738875
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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