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- ChemComp-VSK: (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphe... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: VSK
NameName: (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
Synonyms: VSK-B24

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Chemical information

Composition
Formula: C22H27N3O / Number of atoms: 53 / Formula weight: 349.469 / Formal charge: 0
Others

5oje

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VSK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OJE
History
Create componentJul 21, 2017
Initial releaseSep 12, 2018
Modify synonymsJun 5, 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

CACTVS 3.385Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)C)CCNC(=O)C(Cc2c[nH]c3c2cccc3)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)C)CCNC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C

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InChI

InChI 1.03InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1

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InChIKey

InChI 1.03BQKLGIPTHQLBPK-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-5oje:
Endothiapepsin with Ligand VSK-B24

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