Chemical Components in the PDB

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9JF : Summary

Code

9JF

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H13 N O7 S

Formal charge

0

Molecular weight

411.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
SMILES CACTVS 3.385 Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O
Canonical SMILES CACTVS 3.385 Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O

IUPAC InChI

InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H

IUPAC InChI key

YZRZWZMBKZDBMJ-UHFFFAOYSA-N
9JF

wwPDB Information

Atom count

42 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-10

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned