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- ChemComp-0R1: 1,2-benzisoxazole -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 0R1
NameName: 1,2-benzisoxazole
Commentantipsychotic*YM

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Chemical information

Composition
Formula: C7H5NO / Number of atoms: 14 / Formula weight: 119.121 / Formal charge: 0
Others

4eks

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0R1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EKS
History
Create componentApr 21, 2012
Modify nameMay 12, 2012
Initial releaseAug 31, 2012
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 12.01n2oc1ccccc1c2
CACTVS 3.370o1ncc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cno2

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SMILES CANONICAL

CACTVS 3.370o1ncc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cno2

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InChI

InChI 1.03InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

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InChIKey

InChI 1.03KTZQTRPPVKQPFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2-benzoxazole
OpenEye OEToolkits 1.7.61,2-benzoxazole

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PDB entries

Showing all 1 items

PDB-4eks:
T4 Lysozyme L99A/M102H with Isoxazole Bound

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