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- ChemComp-XR2: 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: XR2
NameName: 1-methyl-9-[12-(9-methylphenazin-10-ium-1-yl)-12-oxo-2,11-diaza-5,8-diazoniadodec-1-anoyl]phenazin-10-ium

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Chemical information

Composition
Formula: C34H38N8O2 / Number of atoms: 82 / Formula weight: 590.718 / Formal charge: 4
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: XR2
History
Create componentAug 26, 2004
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
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 12.01O=C(c2c1[nH+]c3c(cccc3nc1ccc2)C)NCC[NH2+]CC[NH2+]CCNC(=O)c5c4[nH+]c6c(nc4ccc5)cccc6C
CACTVS 3.370Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12
OpenEye OEToolkits 1.7.2Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c(cccc6n5)C

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SMILES CANONICAL

CACTVS 3.370Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+]c12
OpenEye OEToolkits 1.7.2Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c(cccc6n5)C

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InChI

InChI 1.03InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/p+4

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InChIKey

InChI 1.03SFOADSRLCHRTKT-UHFFFAOYSA-R

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SYSTEMATIC NAME

ACDLabs 12.014,4'-[ethane-1,2-diylbis(ammonioethane-2,1-diylcarbamoyl)]bis(6-methylphenazin-5-ium)
OpenEye OEToolkits 1.7.22-[(9-methylphenazin-10-ium-1-yl)carbonylamino]ethyl-[2-[2-[(9-methylphenazin-10-ium-1-yl)carbonylamino]ethylazaniumyl]ethyl]azanium

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