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- ChemComp-V87: N-(4-phenylbutyl)formamide -

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Basic information

EntryDatabase: PDB chemical components / ID: V87
NameName: N-(4-phenylbutyl)formamide

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Chemical information

Composition
Formula: C11H15NO / Number of atoms: 28 / Formula weight: 177.243 / Formal charge: 0
Others

6xrp

Type: non-polymer / PDB classification: HETAIN / Three letter code: V87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XRP
History
Create componentJul 14, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01C(NCCCCc1ccccc1)=O
CACTVS 3.385O=CNCCCCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNC=O

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SMILES CANONICAL

CACTVS 3.385O=CNCCCCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNC=O

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InChI

InChI 1.03InChI=1S/C11H15NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,12,13)

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InChIKey

InChI 1.03FSDTVSVBONVQBJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-phenylbutyl)formamide
OpenEye OEToolkits 2.0.7~{N}-(4-phenylbutyl)methanamide

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PDB entries

Showing all 1 items

PDB-6xrp:
Crystal structure of GlpG in complex with peptide ketoamide inhibitor, Ac-RVWHA-ketoamide-phenylbutyl

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