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- ChemComp-A06: (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: A06
NameName: (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid

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Chemical information

Composition
Formula: C17H14Cl2N2O2 / Number of atoms: 37 / Formula weight: 349.211 / Formal charge: 0
Others

4a06

Type: non-polymer / PDB classification: HETAIN / Three letter code: A06 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A06
History
Create componentSep 8, 2011
Other modificationOct 4, 2011
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / ChEMBL / 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)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl

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InChI

InChI 1.06InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)

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InChIKey

InChI 1.06MOXSMEYUODNXTB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4a06:
Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the PIF-Pocket

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