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- ChemComp-PMQ: benzylcarbamic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PMQ
NameName: benzylcarbamic acid

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Chemical information

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

4amz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PMQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AMZ
History
Create componentMar 15, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=C(O)NCc1ccccc1
CACTVS 3.385OC(=O)NCc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)NCc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)O

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InChI

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

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InChIKey

InChI 1.03RRIWSQXXBIFKQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzylcarbamic acid
OpenEye OEToolkits 1.9.2(phenylmethyl)carbamic acid

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PDB entries

Showing all 1 items

PDB-7wjv:
Crystal structure of human liver FBPase complexed with an covalent inhibitor

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