PMBA   Click here for help

GtoPdb Ligand ID: 4289

Synonyms: 3-[2'-phosphonomethyl[1,1'-biphenyl]-3-yl]alanine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 130.66
Molecular weight 335.09
XLogP -1.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cc1cccc(c1)c1ccccc1CP(=O)(O)O)N
Isomeric SMILES OC(=O)C(Cc1cccc(c1)c1ccccc1CP(=O)(O)O)N
InChI InChI=1S/C16H18NO5P/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-23(20,21)22/h1-8,15H,9-10,17H2,(H,18,19)(H2,20,21,22)
InChI Key NCEGJIHRQBRVJQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-3-{3-[2-(phosphonomethyl)phenyl]phenyl}propanoic acid
Synonyms Click here for help
3-[2'-phosphonomethyl[1,1'-biphenyl]-3-yl]alanine
Database Links Click here for help
ChEMBL Ligand CHEMBL1416659
GtoPdb PubChem SID 178101106
PubChem CID 4779
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