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- ChemComp-0ZL: N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZL
NameName: N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H55N3O6 / Number of atoms: 93 / Formula weight: 541.763 / Formal charge: 0
Others

1psa

0AG

LEU

XAO

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PSA / Model coordinates details: not provided / Subcomponent: 0AG, LEU, XAO
History
Create componentAug 5, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.341CCOC(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC1CCCCC1)[CH](O)[CH](O)CC(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O

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InChI

InChI 1.03InChI=1S/C29H55N3O6/c1-8-38-29(37)32-24(15-19(4)5)28(36)31-23(14-18(2)3)27(35)30-22(17-21-12-10-9-11-13-21)26(34)25(33)16-20(6)7/h18-26,33-34H,8-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-,25-,26+/m0/s1

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InChIKey

InChI 1.03OAFXIYWBKGSXMT-WBAQKLHDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(ethoxycarbonyl)-L-leucyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
OpenEye OEToolkits 1.5.0ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1psa:
STRUCTURE OF A PEPSIN(SLASH)RENIN INHIBITOR COMPLEX REVEALS A NOVEL CRYSTAL PACKING INDUCED BY MINOR CHEMICAL ALTERATIONS IN THE INHIBITOR

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