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- ChemComp-NVU: 2-(1,2-benzoxazol-3-yl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NVU
NameName: 2-(1,2-benzoxazol-3-yl)ethanoic acid

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Chemical information

Composition
Formula: C9H7NO3 / Number of atoms: 20 / Formula weight: 177.157 / Formal charge: 0
Others

3zl6

Type: non-polymer / PDB classification: HETAIN / Three letter code: NVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZL6
History
Create componentJan 28, 2013
Initial releaseJan 22, 2014
Modify descriptorSep 5, 2014
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(O)Cc2noc1ccccc12
CACTVS 3.385OC(=O)Cc1noc2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(no2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1noc2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(no2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)

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InChIKey

InChI 1.03BVSIAYQIMUUCRW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2-benzoxazol-3-ylacetic acid
OpenEye OEToolkits 1.9.22-(1,2-benzoxazol-3-yl)ethanoic acid

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PDB entries

Showing all 4 items

PDB-3zl6:
Native structure of Farnesyl Pyrophosphate Synthase from Pseudomonas aeruginosa PAO1, with bound fragment KM10833.

PDB-4ck2:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

PDB-5i5s:
X-RAY CRYSTAL STRUCTURE AT 2.06A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BENZISOXAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

PDB-5ruk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161692

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