compound 13k [PMID: 22390415]   Click here for help

GtoPdb Ligand ID: 7579

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 168.83
Molecular weight 402.07
XLogP 0.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Oc1ccc(cc1)c1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O)C
Isomeric SMILES CC(Oc1ccc(cc1)c1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O)C
InChI InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChI Key DTXBFSJBRGLOHO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]methyl]phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL2048241
GtoPdb PubChem SID 223365914
PubChem CID 54674305
RCSB PDB Ligand YS4
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