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- ChemComp-1Q8: N-(hydroxymethyl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q8
NameName: N-(hydroxymethyl)benzamide

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Chemical information

Composition
Formula: C8H9NO2 / Number of atoms: 20 / Formula weight: 151.163 / Formal charge: 0
Others

4k93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K93
History
Create componentApr 25, 2013
Initial releaseMay 22, 2013
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 12.01O=C(NCO)c1ccccc1
CACTVS 3.370OCNC(=O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)NCO

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SMILES CANONICAL

CACTVS 3.370OCNC(=O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)NCO

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InChI

InChI 1.03InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)

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InChIKey

InChI 1.03UOUBPDZUBVJZOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(hydroxymethyl)benzamide
OpenEye OEToolkits 1.7.6N-(hydroxymethyl)benzamide

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PDB entries

Showing all 2 items

PDB-4k93:
CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE

PDB-4k9c:
CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE and 4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBOXYLIC ACID

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