0ZN/PRD_000380

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

Created: 2008-08-05
Last modified:  2011-06-04

0ZN/PRD_000380 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1TMN.

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count3
Bond Count70
Aromatic Bond Count16
2D diagram of 0ZN
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Chemical Component Summary

NameN-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
Systematic Name (OpenEye OEToolkits)(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
FormulaC27 H33 N3 O5
Molecular Weight479.568
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)CCc3ccccc3
SMILESCACTVS3.341CC(C)C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILESCACTVS3.341 CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
InChIInChI1.03 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
InChIKeyInChI1.03 PAPCSVADGJFRFM-HJOGWXRNSA-N

Related Resource References

Resource NameReference
PubChem 23586078