Chemical Components in the PDB

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5BD : Summary

Code

5BD

One-letter code

X

Molecule name

N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]
OpenEye OEToolkits 1.5.0 2-dimethylamino-N-[7-(2-dimethylaminoethanoylamino)-9,10-dioxo-anthracen-2-yl]ethanamide

Formula

C22 H24 N4 O4

Formal charge

0

Molecular weight

408.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3ccc2C(=O)c1c(cc(cc1)NC(=O)CN(C)C)C(=O)c2c3)CN(C)C
SMILES CACTVS 3.341 CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1
SMILES OpenEye OEToolkits 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C
Canonical SMILES CACTVS 3.341 CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=O)CN(C)C

IUPAC InChI

InChI=1S/C22H24N4O4/c1-25(2)11-19(27)23-13-5-7-15-17(9-13)22(30)18-10-14(6-8-16(18)21(15)29)24-20(28)12-26(3)4/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)

IUPAC InChI key

BQUQDCVNESTXAU-UHFFFAOYSA-N
5BD

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned