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GtoPdb Ligand ID: 1725

PDB Ligand
Compound class: Synthetic organic
Comment: The structure of this ligand was drawn from the image in [1]. There is some variation in representations of the structure elsewhere, which include CID 6093163.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 276.98
Molecular weight 510.98
XLogP -1.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=Cc1c(COP(=O)(O)O)c(N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C
Isomeric SMILES O=Cc1c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C
InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChI Key PNFZSRRRZNXSMF-WUKNDPDISA-N
Classification Click here for help
Compound class Synthetic organic
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Specialist databases
GPCRdb Ligand PPADS
Other databases
BindingDB Ligand 50064802
CAS Registry No. 149017-66-3 (source: Scifinder)
ChEMBL Ligand CHEMBL69234
GtoPdb PubChem SID 135650843
PubChem CID 4881
RCSB PDB Ligand UO6
Search Google for chemical match using the InChIKey PNFZSRRRZNXSMF-WUKNDPDISA-N
Search Google for chemicals with the same backbone PNFZSRRRZNXSMF
UniChem Compound Search for chemical match using the InChIKey PNFZSRRRZNXSMF-WUKNDPDISA-N
UniChem Connectivity Search for chemical match using the InChIKey PNFZSRRRZNXSMF-WUKNDPDISA-N
Wikipedia PPADS