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- ChemComp-WE0: (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: WE0
NameName: (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

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Chemical information

Composition
Formula: C28H35N3O7 / Number of atoms: 73 / Formula weight: 525.593 / Formal charge: 0
Others

5mmv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WE0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MMV
History
Create componentDec 12, 2016
Initial releaseDec 20, 2017
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

CACTVS 3.385CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO)(CC2)O)NC(=O)c3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@@H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1

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InChIKey

InChI 1.03UFOBHSQYOCPSRI-ACWQFCSSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-5mmv:
Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)

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