Chemical Components in the PDB

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6MG : Summary

Code

6MG

One-letter code

X

Molecule name

N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide
OpenEye OEToolkits 2.0.4 ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-2,3,3-trimethylbutyl]amino]pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Formula

C22 H38 N3 O5 P

Formal charge

0

Molecular weight

455.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(C)C)(C(=O)NCC(C(C)(C)C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
SMILES CACTVS 3.385 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.4 CC(C)CC(C(=O)NCC(C)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C

IUPAC InChI

InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19+/m1/s1

IUPAC InChI key

XXIXMIAOXNBYOY-MJGOQNOKSA-N
6MG

wwPDB Information

Atom count

69 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-09

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned