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- ChemComp-N6V: N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: N6V
NameName: N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea

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Chemical information

Composition
Formula: C19H25N5O2 / Number of atoms: 51 / Formula weight: 355.434 / Formal charge: 0
Others

5qqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N6V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQK
History
Create componentMay 3, 2019
Initial releaseDec 18, 2019
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 12.01n1(CCN(CC)CC)ccc2c1ccc(c2)NC(Nc3cc(C)on3)=O
CACTVS 3.385CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)ccc12
OpenEye OEToolkits 2.0.6CCN(CC)CCn1ccc2c1ccc(c2)NC(=O)Nc3cc(on3)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)ccc12
OpenEye OEToolkits 2.0.6CCN(CC)CCn1ccc2c1ccc(c2)NC(=O)Nc3cc(on3)C

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InChI

InChI 1.03InChI=1S/C19H25N5O2/c1-4-23(5-2)10-11-24-9-8-15-13-16(6-7-17(15)24)20-19(25)21-18-12-14(3)26-22-18/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,20,21,22,25)

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InChIKey

InChI 1.03ORYDIOADGVZPNI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
OpenEye OEToolkits 2.0.61-[1-[2-(diethylamino)ethyl]indol-5-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea

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PDB entries

Showing all 1 items

PDB-5qqk:
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-359-835

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