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- ChemComp-6H6: 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6H6
NameName: 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid

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Chemical information

Composition
Formula: C10H9NO4 / Number of atoms: 24 / Formula weight: 207.183 / Formal charge: 0
Others

3zmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6H6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZMB
History
Create componentFeb 7, 2013
Initial releaseFeb 26, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01[O-]C(=O)CCN1c2ccccc2OC1=O
CACTVS 3.370OC(=O)CCN1C(=O)Oc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N(C(=O)O2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CCN1C(=O)Oc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N(C(=O)O2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/p-1

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InChIKey

InChI 1.03BMLRDVCKJXMASM-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 12.013-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate
OpenEye OEToolkits 1.7.63-(2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

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PDB entries

Showing all 2 items

PDB-3zmb:
Native structure of Farnesyl Pyrophosphate Synthase from Pseudomonas aeruginosa PA01, with bound fragment SPB02696.

PDB-3zou:
Native structure of Farnesyl Pyrophosphate Synthase from Pseudomonas aeruginosa PA01, with bound fragment SPB02696, and substrate geranyl pyrophosphate.

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