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- ChemComp-54G: 2-hydroxy-5-methylbenzoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 54G
NameName: 2-hydroxy-5-methylbenzoic acid

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Chemical information

Composition
Formula: C8H8O3 / Number of atoms: 19 / Formula weight: 152.147 / Formal charge: 0
Others

5csp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 54G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CSP
History
Create componentJul 23, 2015
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c1cc(c(cc1C)C(O)=O)O
CACTVS 3.385Cc1ccc(O)c(c1)C(O)=O
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(O)c(c1)C(O)=O
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)

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InChIKey

InChI 1.03DLGBEGBHXSAQOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxy-5-methylbenzoic acid
OpenEye OEToolkits 1.9.25-methyl-2-oxidanyl-benzoic acid

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PDB entries

Showing all 6 items

PDB-5csp:
Crystal Structure of CK2alpha with Compound 5 bound

PDB-5cu0:
Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound

PDB-5cu2:
Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound

PDB-5rt9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280

PDB-6ehk:
The crystal structure of CK2alpha in complex with CAM4712 and compound 37

PDB-7zt7:
Structure of E8 TCR in complex in human MR1 bound to 5FSA

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