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- ChemComp-AZ0: ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12... -

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Basic information

EntryDatabase: PDB chemical components / ID: AZ0
NameName: ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2R,3R)-2-hydroxy-4-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)amino]-4-oxo-3-sulfanylbutanoate (PubChem)
Annotation
External info
Familyaza-Leu epoxide inhibitor

aza-Leu epoxide inhibitor JCP598

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Chemical information

Composition
Formula: C30H48N4O8 / Number of atoms: 90 / Formula weight: 592.724 / Formal charge: 0
Others

3gcd

PHQ

LEU

LEU

A1X

Type: peptide-like / PDB classification: HETAIN / Three letter code: AZ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GCD / Model coordinates details: not provided / Subcomponent: PHQ, LEU, LEU, A1X
History
Create componentMar 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.341CCOC(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0CCOC(=O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)O

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1

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InChIKey

InChI 1.03DDKYUZVIGXLULX-SDHOMARFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
OpenEye OEToolkits 1.5.0ethyl (2S)-2-hydroxy-4-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)amino]-4-oxo-butanoate

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PDB entries

Showing all 1 items

PDB-3gcd:
Structure of the V. cholerae RTX cysteine protease domain in complex with an aza-Leucine peptide inhibitor

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