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- ChemComp-IQN: 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: IQN
NameName: 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

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Chemical information

Composition
Formula: C33H39ClFN7O2 / Number of atoms: 83 / Formula weight: 620.16 / Formal charge: 0
Others

7yce

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YCE
History
Create componentJul 11, 2022
Initial releaseAug 10, 2022
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

CACTVS 3.385CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)CC)F)c6c(ccc7c6cn[nH]7)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)CC)F)c6c(ccc7c6cn[nH]7)C)Cl

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InChI

InChI 1.06InChI=1S/C33H39ClFN7O2/c1-4-26(43)42-18-33(19-42)10-14-41(15-11-33)31-22-16-24(34)28(27-20(3)6-7-25-23(27)17-36-39-25)29(35)30(22)37-32(38-31)44-21-8-12-40(5-2)13-9-21/h6-7,16-17,21H,4-5,8-15,18-19H2,1-3H3,(H,36,39)

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InChIKey

InChI 1.06DIWKGSXZDCIXCD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yce:
KRas G12C in complex with Compound 7b

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