Chemical Components in the PDB

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3E5 : Summary

Code

3E5

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
OpenEye OEToolkits 1.7.6 (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2,4-dimethylphenyl)amino]-5-methyl-2-oxidanyl-1-oxidanylidene-hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C35 H52 N4 O6

Formal charge

0

Molecular weight

624.811 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1C)C)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)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)C(=O)Nc2ccc(C)cc2C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O
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)C(=O)Nc2ccc(C)cc2C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)NC(=O)[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O

IUPAC InChI

InChI=1S/C35H52N4O6/c1-21(2)16-28(31(40)34(43)36-27-15-14-24(7)19-25(27)8)37-32(41)29(17-22(3)4)38-33(42)30(18-23(5)6)39-35(44)45-20-26-12-10-9-11-13-26/h9-15,19,21-23,28-31,40H,16-18,20H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t28-,29-,30-,31-/m0/s1

IUPAC InChI key

XNTRDXDHYHIHKK-ORYMTKCHSA-N

Has sub-components

 3E3
3E5

wwPDB Information

Atom count

97 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned