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- ChemComp-M6L: (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: M6L
NameName: (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate

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Chemical information

Composition
Formula: C26H36N4O5 / Number of atoms: 71 / Formula weight: 484.588 / Formal charge: 0
Others

8ahv

Type: non-polymer / PDB classification: HETAIN / Three letter code: M6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AHV
History
Create componentJul 25, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 2, 2023
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 3.385CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2
OpenEye OEToolkits 2.0.7CCCC(C(C(=O)NCc1ccccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCc2ccccn2
OpenEye OEToolkits 2.0.7CCC[C@@H]([C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

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InChI

InChI 1.06InChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1

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InChIKey

InChI 1.06BZCGBQKQJMICGE-VABKMULXSA-N

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PDB entries

Showing all 1 items

PDB-8ahv:
Crystal structure of human cathepsin L in complex with calpain inhibitor XII

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