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- ChemComp-K9V: N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpro... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9V
NameName: N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea

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Chemical information

Composition
Formula: C23H28F2N2O2 / Number of atoms: 57 / Formula weight: 402.477 / Formal charge: 0
Others

6n3k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N3K
History
Create componentNov 16, 2018
Initial releaseNov 20, 2019
External linksUniChem / ChemSpider / 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 12.01c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F)cc3
CACTVS 3.385Fc1cccc(F)c1CO[CH]2CC[CH](CC2)NC(=O)NCCCc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(F)c1CO[C@@H]2CC[C@@H](CC2)NC(=O)NCCCc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F

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InChI

InChI 1.03InChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19+

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InChIKey

InChI 1.03YXIUOVJEXYHABJ-KDURUIRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
OpenEye OEToolkits 2.0.61-[4-[[2,6-bis(fluoranyl)phenyl]methoxy]cyclohexyl]-3-(3-phenylpropyl)urea

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PDB entries

Showing all 1 items

PDB-6n3k:
Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 1

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