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- ChemComp-91S: (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91S
NameName: (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one

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Chemical information

Composition
Formula: C21H19ClF2N4O2 / Number of atoms: 49 / Formula weight: 432.851 / Formal charge: 0
Others

5v9u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V9U
History
Create componentMar 27, 2017
Other modificationApr 12, 2017
Initial releaseFeb 7, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl

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InChI

InChI 1.03InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3

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InChIKey

InChI 1.03ICXZXYUITXWHGD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.61-[4-[6-chloranyl-8-fluoranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 2 items

PDB-5v9u:
Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C

PDB-7kkh:
P1A4 Fab in complex with ARS1620

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