Chemical Components in the PDB

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3OE : Summary

Code

3OE

One-letter code

X

Molecule name

4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.2 N-[(2S,3R)-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-phenylmethoxy-benzamide

Formula

C34 H37 N3 O5 S

Formal charge

0

Molecular weight

599.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(OCc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C)CCc4ccccc4)C(O)C
SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4sccc4C
SMILES OpenEye OEToolkits 1.7.2 Cc1ccsc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4sccc4C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccsc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4

IUPAC InChI

InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1

IUPAC InChI key

ARBUDFCHDYTBDG-AVKNQKEWSA-N

Has sub-components

 02S , 02T
3OE

wwPDB Information

Atom count

80 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-27

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned