Chemical Components in the PDB

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1EH : Summary

Code

1EH

One-letter code

X

Molecule name

4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 1.7.6 4-[5-[(2-chloranylpyridin-4-yl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

Formula

C20 H14 Cl N3 O2 S2

Formal charge

0

Molecular weight

427.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3sc(c2c1c(sc(C(=O)N)c1)ccc2)cc3)NCc4ccnc(Cl)c4
SMILES CACTVS 3.370 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl
Canonical SMILES CACTVS 3.370 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl

IUPAC InChI

InChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)

IUPAC InChI key

SKAFXNGFXPGQIG-UHFFFAOYSA-N
1EH

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-03

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned