Chemical Components in the PDB

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EF6 : Summary

Code

EF6

One-letter code

X

Molecule name

N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide

Synonyms

Indisulam

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide
OpenEye OEToolkits 2.0.7 ~{N}1-(3-chloranyl-1~{H}-indol-7-yl)benzene-1,4-disulfonamide

Formula

C14 H12 Cl N3 O4 S2

Formal charge

0

Molecular weight

385.846 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(S(=O)(c1ccc(cc1)S(N)(=O)=O)=O)c2cccc3c2ncc3Cl
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)

IUPAC InChI key

SETFNECMODOHTO-UHFFFAOYSA-N
EF6

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned