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- ChemComp-9ZJ: (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluorometh... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZJ
NameName: (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine

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Chemical information

Composition
Formula: C15H13ClF3NO / Number of atoms: 34 / Formula weight: 315.718 / Formal charge: 0
Others

5wbg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WBG
History
Create componentJun 29, 2017
Other modificationJul 13, 2017
Initial releaseMay 2, 2018
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 12.01C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F
CACTVS 3.385C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F
OpenEye OEToolkits 2.0.6CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1

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InChIKey

InChI 1.03IMPMOBJZWFZYGR-OTYXRUKQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
OpenEye OEToolkits 2.0.6(2~{R},4~{S})-6-chloranyl-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

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PDB entries

Showing all 1 items

PDB-5wbg:
Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz

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