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- ChemComp-8YD: 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8YD
NameName: 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Synonyms: KRAS(G12C) inhibitor, acrylamide form, bound form

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Chemical information

Composition
Formula: C23H22ClFN6O / Number of atoms: 54 / Formula weight: 452.912 / Formal charge: 0
Others

5v6s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8YD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V6S
History
Create componentMar 20, 2017
Modify synonymsMar 21, 2017
Initial releaseJun 28, 2017
Modify synonymsMar 13, 2021
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 12.01c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl

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InChI

InChI 1.03InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)

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InChIKey

InChI 1.03BNGJOZTWYUJUMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.61-[4-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-5v6s:
Crystal structure of small molecule acrylamide 1 covalently bound to K-Ras G12C

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