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- ChemComp-BEC: [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OX... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: BEC
NameName: [5-(2-hydroxy-indan-1-ylcarbamoyl)-3,4-dihydroxy-2,5-[dibenzyl-oxy]-pentanoyl]-valinyl-amido-methane
Synonyms: INHIBITOR BEA388

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Chemical information

Composition
Formula: C35H43N3O8 / Number of atoms: 89 / Formula weight: 633.731 / Formal charge: 0
Others

1ebz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEC / Model coordinates PDB-ID: 1EBZ
History
Create componentJan 31, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC4c3ccccc3CC4O)C(C)C
CACTVS 3.341CNC(=O)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1c2ccccc2CC1O)OCc3ccccc3)O)O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc3ccccc3)O)O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1

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InChIKey

InChI 1.03VZNNJZGVQVNHCM-CDNLURBZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

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PDB entries

Showing all 1 items

PDB-1ebz:
HIV-1 protease in complex with the inhibitor BEA388

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