Chemical Components in the PDB

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EB7 : Summary

Code

EB7

One-letter code

X

Molecule name

2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide
OpenEye OEToolkits 1.9.2 2-chloranyl-N-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)-4-fluoranyl-benzenesulfonamide

Formula

C19 H14 Cl F N2 O3 S

Formal charge

0

Molecular weight

404.842 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(F)ccc1S(=O)(=O)Nc2c4c3c(cc2)N(C(c3ccc4)=O)CC
SMILES CACTVS 3.385 CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccc(F)cc4Cl)ccc1c23
SMILES OpenEye OEToolkits 1.9.2 CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccc(cc4Cl)F
Canonical SMILES CACTVS 3.385 CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccc(F)cc4Cl)ccc1c23
Canonical SMILES OpenEye OEToolkits 1.9.2 CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccc(cc4Cl)F

IUPAC InChI

InChI=1S/C19H14ClFN2O3S/c1-2-23-16-8-7-15(12-4-3-5-13(18(12)16)19(23)24)22-27(25,26)17-9-6-11(21)10-14(17)20/h3-10,22H,2H2,1H3

IUPAC InChI key

JRNIXDMQFKHQLE-UHFFFAOYSA-N
EB7

wwPDB Information

Atom count

41 (27 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