PH0

N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine

Created: 2007-10-18
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count4
Bond Count68
Aromatic Bond Count18
2D diagram of PH0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenyl-ethyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
FormulaC27 H31 N2 O5 P
Molecular Weight494.519
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)Cc3ccccc3
SMILESCACTVS3.341N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(CP(=O)(C(Cc2ccccc2)N)O)C(=O)NC(Cc3ccccc3)C(=O)O
Canonical SMILESCACTVS3.341 N[C@@H](Cc1ccccc1)[P@@](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)C[C@H](C[P@](=O)([C@H](Cc2ccccc2)N)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O
InChIInChI1.03 InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1
InChIKeyInChI1.03 XNPYGVCNHOXQRJ-DSNGMDLFSA-N

Related Resource References

Resource NameReference
PubChem 58263407, 5289194