A3P5PS   Click here for help

GtoPdb Ligand ID: 1719

Synonyms: 3'-phosphoadenosine-5'-phosphosulfate | adenosine-3'-phosphate-5' -phosphosulfate | phosphoadenosine phosphosulfate (PAPS)
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 17
Hydrogen bond donors 6
Rotatable bonds 8
Topological polar surface area 303.97
Molecular weight 506.99
XLogP -6.03
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)(O)O)C(OC1n1cnc2c1ncnc2N)COP(=O)(OS(=O)(=O)O)O
Isomeric SMILES O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OS(=O)(=O)O)O
InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChI Key GACDQMDRPRGCTN-KQYNXXCUSA-N

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