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- ChemComp-1EH: 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EH
NameName: 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

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Chemical information

Composition
Formula: C20H14ClN3O2S2 / Number of atoms: 42 / Formula weight: 427.927 / Formal charge: 0
Others

4ijp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IJP
History
Create componentJan 3, 2013
Initial releaseAug 28, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
OpenEye OEToolkits 1.7.6c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03SKAFXNGFXPGQIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 1.7.64-[5-[(2-chloranylpyridin-4-yl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4ijp:
Crystal Structure of Human PRPF4B kinase domain in complex with 4-{5-[(2-Chloro-pyridin-4-ylmethyl)-carbamoyl]-thiophen-2-yl}-benzo[b]thiophene-2-carboxylic acid amine

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