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- ChemComp-XC9: 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$... -

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Basic information

EntryDatabase: PDB chemical components / ID: XC9
NameName: 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine

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Chemical information

Composition
Formula: C22H30Cl2N10 / Number of atoms: 64 / Formula weight: 505.447 / Formal charge: 0
Others

8f4a

Type: non-polymer / PDB classification: HETAIN / Three letter code: XC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F4A
History
Create componentNov 11, 2022
Initial releaseFeb 8, 2023
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 12.01Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
CACTVS 3.385Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)/N/C(=N\[H])/Nc2ccc(cc2)Cl

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InChI

InChI 1.06InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

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InChIKey

InChI 1.06GHXZTYHSJHQHIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)triimidodicarbonic diamide]
OpenEye OEToolkits 2.0.71-(4-chlorophenyl)-3-[~{N}-[6-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine

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PDB entries

Showing all 3 items

PDB-8f4a:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chlorhexidine

PDB-8xm4:
Methionyl-tRNA synthetase from Staphylococcus aureus in complex with chlorhexidine and ATP

PDB-9l62:
A novel allosteric covalent inhibitory site of fucosyltransferase 8 revealed by crystal structures

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