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- ChemComp-J6Q: (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6Q
NameName: (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

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Chemical information

Composition
Formula: C17H16ClN3O2 / Number of atoms: 39 / Formula weight: 329.781 / Formal charge: 0
Others

6qme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QME
History
Create componentFeb 8, 2019
Initial releaseApr 24, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2)nnn3C

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SMILES CANONICAL

CACTVS 3.385Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)c(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Cl)[C@H](CC(=O)O)c2ccc3c(c2)nnn3C

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InChI

InChI 1.03InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1

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InChIKey

InChI 1.03KAYDCNXQTQFWMU-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-6qme:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction

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