LSP1-2111   Click here for help

GtoPdb Ligand ID: 6739

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 203.26
Molecular weight 364.07
XLogP -2.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(cc(c1O)[N+](=O)[O-])C(P(=O)(CCC(C(=O)O)N)O)O
Isomeric SMILES COc1cc(cc(c1O)[N+](=O)[O-])C(P(=O)(CC[C@@H](C(=O)O)N)O)O
InChI InChI=1S/C12H17N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22)/t7-,12?/m0/s1
InChI Key PEXVMHLARUAHNC-KAJCPDDVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-4-{hydroxy[hydroxy(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl}butanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL3114672
GtoPdb PubChem SID 178103350
PubChem CID 46898088
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