ML5

{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid

Created:	2011-12-14
Last modified:	2011-12-14

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2 entries where ML5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	6

2D diagram of ML5

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Chemical Component Summary
Name	{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(3R)-3-azanyl-4-[(3-hexylphenyl)amino]-4-oxidanylidene-butyl]phosphonic acid
Formula	C₁₆ H₂₇ N₂ O₄ P
Molecular Weight	342.37
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O
SMILES	CACTVS	3.370	CCCCCCc1cccc(NC(=O)[CH](N)CC[P](O)(O)=O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
Canonical SMILES	CACTVS	3.370	CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
InChI	InChI	1.03	InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
InChIKey	InChI	1.03	FWJRVGZWNDOOFH-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1221649
PubChem	6857802, 51892645
ChEMBL	CHEMBL1221649

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.