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- ChemComp-DA5: 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DA5
NameName: 5-bromo-9-amino-N-ethyl(diaminomethyl)acridine-4-carboxamide
Synonyms: 5BR20686

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Chemical information

Composition
Formula: C18H21BrN4O / Number of atoms: 45 / Formula weight: 389.29 / Formal charge: 2
Others

367d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: DA5 / Model coordinates PDB-ID: 367D
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)c1c3c(ccc1)c(c2cccc(Br)c2[nH+]3)[NH3+]
CACTVS 3.341CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3[nH+]c12
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1[nH+]c3c(c2[NH3+])cccc3Br

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SMILES CANONICAL

CACTVS 3.341CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3[nH+]c12
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1[nH+]c3c(c2[NH3+])cccc3Br

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InChI

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

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InChIKey

InChI 1.03NROQPXQSDDINMC-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.049-ammonio-4-bromo-5-{[2-(dimethylamino)ethyl]carbamoyl}acridinium
OpenEye OEToolkits 1.5.0[4-bromo-5-(2-dimethylaminoethylcarbamoyl)acridin-10-ium-9-yl]azanium

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PDB entries

Showing all 1 items

PDB-367d:
1.2 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/5-BROMO-9-AMINO-DACA COMPLEX

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