Chemical Components in the PDB

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EB5 : Summary

Code

EB5

One-letter code

X

Molecule name

N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
OpenEye OEToolkits 1.9.2 N,1-diethyl-2-oxidanylidene-benzo[cd]indole-6-sulfonamide

Formula

C15 H16 N2 O3 S

Formal charge

0

Molecular weight

304.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNS(=O)(c2ccc1N(C(c3c1c2ccc3)=O)CC)=O
SMILES CACTVS 3.385 CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23
SMILES OpenEye OEToolkits 1.9.2 CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC
Canonical SMILES CACTVS 3.385 CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23
Canonical SMILES OpenEye OEToolkits 1.9.2 CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC

IUPAC InChI

InChI=1S/C15H16N2O3S/c1-3-16-21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)17(12)4-2/h5-9,16H,3-4H2,1-2H3

IUPAC InChI key

AQNBGQLJCYVCBR-UHFFFAOYSA-N
EB5

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-29

Last modified at

2016-01-08

Status

Released

Obsoleted

Not Assigned