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- ChemComp-8RK: 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8RK
NameName: 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

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Chemical information

Composition
Formula: C11H10ClNO4 / Number of atoms: 27 / Formula weight: 255.654 / Formal charge: 0
Others

5nab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8RK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NAB
History
Create componentFeb 28, 2017
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 3.385Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)

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InChIKey

InChI 1.03QPMPFAMMRAXUAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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