Chemical Components in the PDB

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H36 : Summary

Code

H36

One-letter code

X

Molecule name

N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N-[3-[2-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]ethoxy]phenyl]thiophene-2-carboximidamide

Formula

C24 H22 N4 O2 S2

Formal charge

0

Molecular weight

462.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc4cccc(OCCOc3cc(NC(=[N@H])c2sccc2)ccc3)c4
SMILES CACTVS 3.370 N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)OCCOc2cccc(c2)NC(=N)c3cccs3)NC(=N)c4cccs4
Canonical SMILES CACTVS 3.370 N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\Nc1cc(ccc1)OCCOc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4

IUPAC InChI

InChI=1S/C24H22N4O2S2/c25-23(21-9-3-13-31-21)27-17-5-1-7-19(15-17)29-11-12-30-20-8-2-6-18(16-20)28-24(26)22-10-4-14-32-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)

IUPAC InChI key

FJVFGYSUSVNZDG-UHFFFAOYSA-N
H36

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned