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- ChemComp-8YA: 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quina... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8YA
NameName: 3-amino-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, aziridine form, bound form

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Chemical information

Composition
Formula: C23H23ClFN7O / Number of atoms: 56 / Formula weight: 467.926 / Formal charge: 0
Others

5v6v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8YA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V6V
History
Create componentMar 20, 2017
Modify synonymsMar 21, 2017
Initial releaseJun 28, 2017
Modify synonymsJun 5, 2020
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 12.01c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45
CACTVS 3.385Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O)CCN)Cl)cn[nH]2

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O)CCN)Cl)cn[nH]2

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InChI

InChI 1.03InChI=1S/C23H23ClFN7O/c1-13-2-3-17-15(11-29-30-17)19(13)20-16(24)10-14-22(21(20)25)27-12-28-23(14)32-8-6-31(7-9-32)18(33)4-5-26/h2-3,10-12H,4-9,26H2,1H3,(H,29,30)

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InChIKey

InChI 1.03VJDYKBMYNVLSKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.63-azanyl-1-[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-5v6v:
Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C

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