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- ChemComp-8DS: 4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8DS
NameName: 4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C16H12Cl2N2OS / Number of atoms: 34 / Formula weight: 351.25 / Formal charge: 0
Others

7pwd

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8DS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PWD
History
Create componentOct 8, 2021
Initial releaseOct 20, 2021
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl

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InChI

InChI 1.06InChI=1S/C16H12Cl2N2OS/c17-11-3-1-10(2-4-11)5-6-20-16(21)14-7-12-13(18)8-19-9-15(12)22-14/h1-4,7-9H,5-6H2,(H,20,21)

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InChIKey

InChI 1.06QRJZINDCUNBUGT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pwd:
Structure of an inhibited GRK2-G-beta and G-gamma complex

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