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- ChemComp-OK1: 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: OK1
NameName: 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid

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Chemical information

Composition
Formula: C15H16ClNO5 / Number of atoms: 38 / Formula weight: 325.744 / Formal charge: 0
Others

5mzk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MZK
History
Create componentJan 31, 2017
Initial releaseApr 19, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / 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

CACTVS 3.385OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12
OpenEye OEToolkits 2.0.6c1c2c(cc(c1Cl)OCC3CCC3)OC(=O)N2CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12
OpenEye OEToolkits 2.0.6c1c2c(cc(c1Cl)OCC3CCC3)OC(=O)N2CCC(=O)O

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InChI

InChI 1.03InChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19)

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InChIKey

InChI 1.03VZSAISDQEBTHJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[5-chloranyl-6-(cyclobutylmethoxy)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5mzk:
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid

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