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- ChemComp-94C: 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]p... -

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Basic information

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

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Chemical information

Composition
Formula: C21H19ClF2N4O / Number of atoms: 48 / Formula weight: 416.852 / Formal charge: 0
Others

5yxz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YXZ
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)c4ccccc4F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4F)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4F)Cl

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InChI

InChI 1.03InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3

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InChIKey

InChI 1.03YGUHAAHXXMAGAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5yxz:
Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484

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