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- ChemComp-94F: 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 94F
NameName: 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C22H19ClF4N4O / Number of atoms: 51 / Formula weight: 466.859 / Formal charge: 0
Others

5yy1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YY1
History
Create componentDec 14, 2017
Initial releaseApr 18, 2018
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 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3

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InChIKey

InChI 1.03IIOXYCBQJCNGFW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-5yy1:
Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739

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