Chemical Components in the PDB

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0ZN : Summary

Code

0ZN

One-letter code

X

Molecule name

N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-phenyl-butanoic acid

Formula

C27 H33 N3 O5

Formal charge

0

Molecular weight

479.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)CCc3ccccc3
SMILES CACTVS 3.341 CC(C)C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C27H33N3O5/c1-17(2)14-23(29-22(26(32)33)13-12-18-8-4-3-5-9-18)25(31)30-24(27(34)35)15-19-16-28-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,28-29H,12-15H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1

IUPAC InChI key

PAPCSVADGJFRFM-HJOGWXRNSA-N

Has sub-components

CLT , LEU , TRP
0ZN

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-05

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned