Chemical Components in the PDB

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AW6 : Summary

Code

AW6

One-letter code

X

Molecule name

4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-chloranyl-benzenesulfonamide

Formula

C20 H12 Cl N O6 S

Formal charge

0

Molecular weight

429.83 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
SMILES CACTVS 3.385 Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H

IUPAC InChI key

MWTMFTAKBRZAHX-UHFFFAOYSA-N
AW6

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-27

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned