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- ChemComp-TKV: N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKV
NameName: N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide

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Chemical information

Composition
Formula: C24H36ClN3O5S / Number of atoms: 70 / Formula weight: 514.078 / Formal charge: 0
Others

6w5k

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W5K
History
Create componentMar 24, 2020
Initial releaseSep 30, 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 12.01CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
CACTVS 3.385CC(C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)S
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S)NC(=O)OCC(C)(C)c2cccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S)NC(=O)OCC(C)(C)c2cccc(c2)Cl

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InChI

InChI 1.03InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1

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InChIKey

InChI 1.03FWBMORCRUXMTGS-SXTKRDDTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
OpenEye OEToolkits 2.0.7[2-(3-chlorophenyl)-2-methyl-propyl] ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(1~{R},2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-1-sulfanyl-propan-2-yl]amino]pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6w5k:
1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g

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