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BioLiP

PDB CCD ID: 8X1
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N7 O7 S
InChI: InChI=1S/C14H19N7O7S/c15-11-8-12(18-4-17-11)21(5-19-8)14-10(23)9(22)7(28-14)3-27-29(25,26)20-13(24)6-1-2-16-6/h4-7,9-10,14,16,22-23H,1-3H2,(H,20,24)(H2,15,17,18)/t6-,7+,9+,10+,14+/m0/s1
InChIKey: DQFRXHHGQUUTOL-XLZJSAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@@H]4CCN4)O)O)N
ACDLabs 12.01O=S(=O)(NC(C1CCN1)=O)OCC2C(C(O)C(O2)n3cnc4c3ncnc4N)O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCN4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)[CH]4CCN4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCN4)[C@@H](O)[C@H]3O
Name:5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine
ChEMBL: CHEMBL1162340
ZINC: ZINC000040424233
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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