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- ChemComp-F1V: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F1V
NameName: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide

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Chemical information

Composition
Formula: C16H22N2O2 / Number of atoms: 42 / Formula weight: 274.358 / Formal charge: 0
Others

6chm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CHM
History
Create componentFeb 23, 2018
Initial releaseApr 4, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c1(OC)ccc2c(c1)c(CCNC(=O)C(C)(C)C)cn2
CACTVS 3.385COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)NCCc1c[nH]c2c1cc(cc2)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)NCCc1c[nH]c2c1cc(cc2)OC

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InChI

InChI 1.03InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)

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InChIKey

InChI 1.03CUMVZJLZCUYFCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide
OpenEye OEToolkits 2.0.6~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-2,2-dimethyl-propanamide

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PDB entries

Showing all 1 items

PDB-6chm:
Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide

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