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- ChemComp-X3M: (2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: X3M
NameName: (2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid

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Chemical information

Composition
Formula: C16H22O5 / Number of atoms: 43 / Formula weight: 294.343 / Formal charge: 0
Others

7jsj

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JSJ
History
Create componentNov 24, 2020
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / 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 12.01C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)O
CACTVS 3.385CC(C)(C)c1ccc(CC[C](O)(CC(O)=O)C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O)O)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1

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InChIKey

InChI 1.03QNFWRHKLBLSSPB-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[2-(4-~{tert}-butylphenyl)ethyl]-2-oxidanyl-butanedioic acid

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PDB entries

Showing all 1 items

PDB-7jsj:
Structure of the NaCT-PF2 complex

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