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BioLiP

PDB CCD ID: MSP
Number of entries in BioLiP: 3
Chemical formula: C15 H25 N7 O7 S2
InChI: InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13?,15+/m0/s1
InChIKey: SQDXXTAOGLOMRP-VOLIQSIHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
CACTVS 3.341CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@H]23
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O)C(N)CCSC
CACTVS 3.341CSCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23
Name:5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
DrugBank: DB02229
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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