Chemical Components in the PDB

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ASW : Summary

Code

ASW

One-letter code

X

Molecule name

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide

Synonyms

Amsacrine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide

Formula

C21 H19 N3 O3 S

Formal charge

0

Molecular weight

393.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3)cccc4)C
SMILES CACTVS 3.370 COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C
Canonical SMILES CACTVS 3.370 COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

IUPAC InChI key

XCPGHVQEEXUHNC-UHFFFAOYSA-N
ASW

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-25

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned