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BioLiP

PDB CCD ID: YSC
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N5 O9 S
InChI: InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
InChIKey: CKVJPUGSXWTYBR-LMWHNAIISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)N)O
OpenEye OEToolkits 2.0.6c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)N)O
CACTVS 3.385N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
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)N3C=CC(=NC3=O)N
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
ChEMBL: CHEMBL4460886
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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