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DAX : Summary

Code

DAX

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 9-amino-4-bromo-5-{[2-(dimethylammonio)ethyl]carbamoyl}acridinium
OpenEye OEToolkits 1.5.0 2-[(9-amino-5-bromo-acridin-10-ium-4-yl)carbonylamino]ethyl-dimethyl-azanium

Formula

C18 H21 Br N4 O

Formal charge

2

Molecular weight

389.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC[NH+](C)C)c1c3c(ccc1)c(c2cccc(Br)c2[nH+]3)N
SMILES CACTVS 3.341 C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12
SMILES OpenEye OEToolkits 1.5.0 C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)cccc3Br
Canonical SMILES CACTVS 3.341 C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)cccc3Br

IUPAC InChI

InChI=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

IUPAC InChI key

NROQPXQSDDINMC-UHFFFAOYSA-P
DAX

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned