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- ChemComp-HUT: (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUT
NameName: (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide

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Chemical information

Composition
Formula: C25H39N3O / Number of atoms: 68 / Formula weight: 397.597 / Formal charge: 0
Others

6qac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QAC
History
Create componentDec 19, 2018
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3

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SMILES CANONICAL

CACTVS 3.385CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3

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InChI

InChI 1.03InChI=1S/C25H39N3O/c1-2-3-16-26-24(18-21-19-28-23-15-9-8-14-22(21)23)25(29)27-17-10-13-20-11-6-4-5-7-12-20/h8-9,14-15,19-20,24,26,28H,2-7,10-13,16-18H2,1H3,(H,27,29)/t24-/m0/s1

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InChIKey

InChI 1.03UWVIHWQBZNJHCM-DEOSSOPVSA-N

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PDB entries

Showing all 1 items

PDB-6qac:
Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide

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