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BioLiP

PDB CCD ID: EO7
Number of entries in BioLiP: 1
Chemical formula: C10 H13 Cl N6 O6 S
InChI: InChI=1S/C10H13ClN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey: JHUGCRSKMUFKHR-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01c2n(c1c(c(nc(n1)Cl)N)n2)C3C(C(C(O3)COS(N)(=O)=O)O)O
OpenEye OEToolkits 2.0.6c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)N)O)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O
Name:2-chloro-5'-O-sulfamoyladenosine
ChEMBL: CHEMBL3250749
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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