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- ChemComp-N40: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propa... -

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Basic information

EntryDatabase: PDB chemical components / ID: N40
NameName: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
Synonyms: 3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form)

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Chemical information

Composition
Formula: C24H45N3O5S / Number of atoms: 78 / Formula weight: 487.696 / Formal charge: 0
Others

5t6g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T6G
History
Create componentSep 12, 2016
Modify formulaSep 14, 2016
Initial releaseNov 23, 2016
Modify synonymsMar 1, 2021
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 12.01C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O
CACTVS 3.385CCCCCCCC[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.6CCCCCCCCS(=O)(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.6CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO

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InChI

InChI 1.03InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1

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InChIKey

InChI 1.03RZTXHLLGLPTYGI-FKBYEOEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
OpenEye OEToolkits 2.0.6(2~{S})-3-cyclohexyl-2-(octylsulfonylamino)-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]propanamide

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PDB entries

Showing all 1 items

PDB-5t6g:
2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form)

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