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- ChemComp-L2F: N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol -

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Basic information

EntryDatabase: PDB chemical components / ID: L2F
NameName: N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol
Synonyms: (2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide

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Chemical information

Composition
Formula: C27H31N3O4S / Number of atoms: 66 / Formula weight: 493.618 / Formal charge: 0
Others

8a4w

Type: non-polymer / PDB classification: HETAIN / Three letter code: L2F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A4W
History
Create componentJun 14, 2022
Modify descriptorAug 22, 2022
Initial releaseJul 5, 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 3.385CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NS(=O)(=O)c3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NS(=O)(=O)c3cccc4c3cccc4

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InChI

InChI 1.06InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1

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InChIKey

InChI 1.06WGQRDHFZEVLIFE-JCWFFFCVSA-N

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PDB entries

Showing all 1 items

PDB-8a4w:
Crystal structure of human cathepsin L with covalently bound Cathepsin L inhibitor IV

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