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- ChemComp-91D: N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)qu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91D
NameName: N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

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Chemical information

Composition
Formula: C26H30ClFN6O2 / Number of atoms: 66 / Formula weight: 513.007 / Formal charge: 0
Others

5v9l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V9L
History
Create componentMar 27, 2017
Initial releaseAug 23, 2017
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

ACDLabs 12.01c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC2)C(=O)CC)cc(c3c(F)cccc3)c4Cl
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4ccccc4F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4ccccc4F)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4ccccc4F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4ccccc4F)Cl

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InChI

InChI 1.03InChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31)

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InChIKey

InChI 1.03KQSULURPARMUKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
OpenEye OEToolkits 2.0.63-[[6-chloranyl-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-~{N},~{N}-dimethyl-propanamide

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PDB entries

Showing all 1 items

PDB-5v9l:
KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder

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