Chemical Components in the PDB

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E7N : Summary

Code

E7N

One-letter code

X

Molecule name

~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide

Formula

C25 H31 N5 O3 S

Formal charge

0

Molecular weight

481.61 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
SMILES OpenEye OEToolkits 2.0.6 CCCS(=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
Canonical SMILES CACTVS 3.385 CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCS(=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4

IUPAC InChI

InChI=1S/C25H31N5O3S/c1-3-14-34(31,32)29-23-16-19(6-9-24(23)33-2)22-15-20(17-28-25(22)26)18-4-7-21(8-5-18)30-12-10-27-11-13-30/h4-9,15-17,27,29H,3,10-14H2,1-2H3,(H2,26,28)

IUPAC InChI key

JMJHOMFUECZGAD-UHFFFAOYSA-N
E7N

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-26

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned