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BioLiP

PDB CCD ID: HQ5
Number of entries in BioLiP: 1
Chemical formula: C15 H25 N5 O8 S
InChI: InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1
InChIKey: GAMJBGGTDXDZPE-XKYXEJCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)N
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)N
CACTVS 3.385CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
CACTVS 3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
Name: 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine
ChEMBL: CHEMBL4465674
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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