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- ChemComp-L0X: N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0X
NameName: N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

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Chemical information

Composition
Formula: C22H37N5O / Number of atoms: 65 / Formula weight: 387.562 / Formal charge: 0
Others

7u2l

Type: non-polymer / PDB classification: HETAIN / Three letter code: L0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U2L
History
Create componentFeb 25, 2022
Initial releaseMay 4, 2022
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 12.01CCC(=O)N(CCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
CACTVS 3.385CCC(=O)N(CCCCCNC(N)=N)C1CCN(CC1)CCc2ccccc2
OpenEye OEToolkits 2.0.7CCC(=O)N(CCCCCNC(=N)N)C1CCN(CC1)CCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(CCCCCNC(N)=N)C1CCN(CC1)CCc2ccccc2
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCCCN(C1CCN(CC1)CCc2ccccc2)C(=O)CC

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InChI

InChI 1.03InChI=1S/C22H37N5O/c1-2-21(28)27(15-8-4-7-14-25-22(23)24)20-12-17-26(18-13-20)16-11-19-9-5-3-6-10-19/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H4,23,24,25)

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InChIKey

InChI 1.03GYNGGXVVNBPKPG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
OpenEye OEToolkits 2.0.7~{N}-(5-carbamimidamidopentyl)-~{N}-[1-(2-phenylethyl)piperidin-4-yl]propanamide

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PDB entries

Showing all 1 items

PDB-7u2l:
C5guano-uOR-Gi-scFv16

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