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- ChemComp-E0N: (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: E0N
NameName: (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid

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Chemical information

Composition
Formula: C18H23ClN2O3 / Number of atoms: 47 / Formula weight: 350.84 / Formal charge: 0
Others

6fp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FP0
History
Create componentFeb 8, 2018
Initial releaseAug 21, 2019
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

CACTVS 3.385CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2CC1C(=O)NC(C3CCCCC3)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CCCCC3)C(O)=O
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2C[C@@H]1C(=O)N[C@H](C3CCCCC3)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1

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InChIKey

InChI 1.03CURRXVCCZQBGQB-HZPDHXFCSA-N

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PDB entries

Showing all 1 items

PDB-6fp0:
The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 4

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