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- ChemComp-C4I: (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: C4I
NameName: (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide

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Chemical information

Composition
Formula: C40H43N5O2 / Number of atoms: 90 / Formula weight: 625.802 / Formal charge: 0
Others

7qhe

Type: non-polymer / PDB classification: HETAIN / Three letter code: C4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QHE
History
Create componentDec 14, 2021
Modify descriptorAug 22, 2022
Initial releaseDec 21, 2022
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 3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7

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SMILES CANONICAL

CACTVS 3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7

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InChI

InChI 1.06InChI=1S/C40H43N5O2/c46-39(42-24-9-23-41-38-33-14-3-5-16-36(33)43-37-17-6-4-15-34(37)38)31-12-8-25-45(27-31)26-28-19-21-30(22-20-28)40(47)44-35-18-7-11-29-10-1-2-13-32(29)35/h1-3,5,7,10-11,13-14,16,18-22,31H,4,6,8-9,12,15,17,23-27H2,(H,41,43)(H,42,46)(H,44,47)/t31-/m0/s1

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InChIKey

InChI 1.06YUEGXFMZPDSPEB-HKBQPEDESA-N

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PDB entries

Showing all 1 items

PDB-7qhe:
Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide

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