Chemical Components in the PDB

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6NN : Summary

Code

6NN

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2-methylbutyl]-L-leucinamide
OpenEye OEToolkits 2.0.4 ~{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

Formal charge

0

Molecular weight

427.475 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

BHKZMZPMRWFXJX-AEFFLSMTSA-N
6NN

wwPDB Information

Atom count

63 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-11

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned