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- ChemComp-DAX: 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DAX
NameName: 5-bromo-N[2-(dimethylamino)ethyl]-9-aminoacridine-4-carboxamide

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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: DAX
History
Create componentJul 22, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(NCC[NH+](C)C)c1c3c(ccc1)c(c2cccc(Br)c2[nH+]3)N
CACTVS 3.341C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12
OpenEye OEToolkits 1.5.0C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)cccc3Br

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SMILES CANONICAL

CACTVS 3.341C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12
OpenEye OEToolkits 1.5.0C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)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-amino-4-bromo-5-{[2-(dimethylammonio)ethyl]carbamoyl}acridinium
OpenEye OEToolkits 1.5.02-[(9-amino-5-bromo-acridin-10-ium-4-yl)carbonylamino]ethyl-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-1m69:
Atomic Resolution Structure of 5Br-9amino-DACA with d[CGTACG]2

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