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- ChemComp-GH6: 2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: GH6
NameName: 2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C19H14Cl2N2O3 / Number of atoms: 40 / Formula weight: 389.232 / Formal charge: 0
Others

7xmm
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: GH6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XMM
History
Create componentMay 8, 2022
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1cccnc1Nc2c(Cl)ccc(OCc3ccccc3)c2Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc(c(c2Cl)Nc3c(cccn3)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccnc1Nc2c(Cl)ccc(OCc3ccccc3)c2Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc(c(c2Cl)Nc3c(cccn3)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C19H14Cl2N2O3/c20-14-8-9-15(26-11-12-5-2-1-3-6-12)16(21)17(14)23-18-13(19(24)25)7-4-10-22-18/h1-10H,11H2,(H,22,23)(H,24,25)

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InChIKey

InChI 1.03AYGDOYFDJDUPSS-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8gqu:
AK-42 inhibitor binding human ClC-2 TMD

PDB-8ta2:
Cryo-EM structure of the human CLC-2 chloride channel transmembrane domain with bound inhibitor AK-42

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