6NN

P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((R)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid

Created:	2016-05-11
Last modified:	2016-12-21

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1 entries where 6NN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	63
Aromatic Bond Count	6

2D diagram of 6NN

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Chemical Component Summary
Name	P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((R)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-4-methyl-1-[[(2~{R})-2-methylbutyl]amino]-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Formula	C₂₀ H₃₄ N₃ O₅ P
Molecular Weight	427.475
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1COC(=O)NCP(=O)(NC(C(=O)NCC(C)CC)CC(C)C)O
SMILES	CACTVS	3.385	CC[CH](C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
SMILES	OpenEye OEToolkits	2.0.4	CCC(C)CNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES	CACTVS	3.385	CC[C@@H](C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC[C@@H](C)CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
InChI	InChI	1.03	InChI=1S/C20H34N3O5P/c1-5-16(4)12-21-19(24)18(11-15(2)3)23-29(26,27)14-22-20(25)28-13-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t16-,18+/m1/s1
InChIKey	InChI	1.03	BHKZMZPMRWFXJX-AEFFLSMTSA-N

Related Resource References

Resource Name	Reference
PubChem	122707102

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.