379

3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid

Created:	2014-06-27
Last modified:	2014-09-24

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1 entries where 379 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	12

2D diagram of 379

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Chemical Component Summary
Name	3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[[(1R)-1-azanyl-3-pyridin-3-yl-propyl]-oxidanyl-phosphoryl]methyl]-3-phenyl-propanoic acid
Formula	C₁₈ H₂₃ N₂ O₄ P
Molecular Weight	362.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2
SMILES	CACTVS	3.385	N[CH](CCc1cccnc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(CP(=O)(C(CCc2cccnc2)N)O)C(=O)O
Canonical SMILES	CACTVS	3.385	N[C@@H](CCc1cccnc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2)N)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1
InChIKey	InChI	1.03	LWRKOPLMYMXZKW-IAGOWNOFSA-N

Related Resource References

Resource Name	Reference
PubChem	78333424

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.