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- ChemComp-DA6: 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DA6
NameName: 6-bromo-9-amino-N-ethyl(diaminomethyl)acridine-4-carboxamide
Synonyms: 6BR20686

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Chemical information

Composition
Formula: C18H21BrN4O / Number of atoms: 45 / Formula weight: 389.29 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: DA6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(NCCN(C)C)c3cccc2c(c1ccc(Br)cc1[nH+]c23)[NH3+]
CACTVS 3.341CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccc(Br)cc3[nH+]c12
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[NH3+])Br

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SMILES CANONICAL

CACTVS 3.341CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccc(Br)cc3[nH+]c12
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[NH3+])Br

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InChI

InChI 1.03InChI=1S/C18H19BrN4O/c1-23(2)9-8-21-18(24)14-5-3-4-13-16(20)12-7-6-11(19)10-15(12)22-17(13)14/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)/p+2

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InChIKey

InChI 1.03HBKKAYCZISIMFL-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.049-ammonio-3-bromo-5-{[2-(dimethylamino)ethyl]carbamoyl}acridinium
OpenEye OEToolkits 1.5.0[3-bromo-5-(2-dimethylaminoethylcarbamoyl)acridin-10-ium-9-yl]azanium

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PDB entries

Showing all 1 items

PDB-366d:
1.3 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/6-BROMO-9-AMINO-DACA COMPLEX

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