Chemical Components in the PDB

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2MK : Summary

Code

2MK

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide

Synonyms

PHQ-Leu-Leu-Leu-ketoaldehyde, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6 (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R,3S)-5-methyl-1,2-bis(oxidanyl)hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C27 H45 N3 O6

Formal charge

0

Molecular weight

507.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CC(C)C)C(O)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)CO
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H]([C@H](CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

IUPAC InChI

InChI=1S/C27H45N3O6/c1-17(2)12-21(24(32)15-31)28-25(33)22(13-18(3)4)29-26(34)23(14-19(5)6)30-27(35)36-16-20-10-8-7-9-11-20/h7-11,17-19,21-24,31-32H,12-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1

IUPAC InChI key

DMNAPEOZULMGEQ-ZJZGAYNASA-N

Has sub-components

 2MJ
2MK

wwPDB Information

Atom count

81 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned