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- ChemComp-AZP: (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AZP
NameName: (5S,8S,14R)-ethyl 11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-isobutyl-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate

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Chemical information

Composition
Formula: C32H43N5O9 / Number of atoms: 89 / Formula weight: 641.712 / Formal charge: 0
Others

2a5k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AZP / Model coordinates PDB-ID: 2A5K
History
Create componentJul 25, 2005
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)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N
CACTVS 3.341CCOC(=O)[CH](O)CC(=O)N(CCC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CCOC(=O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1

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InChIKey

InChI 1.03IKHWYRGVVLWKMO-GSDHBNRESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-2a5i:
Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2

PDB-2a5k:
Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in space group P212121

PDB-2gtb:
Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) inhibited by an aza-peptide epoxide in the space group P43212

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