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- ChemComp-IQC: 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[... -

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Basic information

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

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Chemical information

Composition
Formula: C32H38ClFN8O / Number of atoms: 81 / Formula weight: 605.149 / Formal charge: 0
Others

7ycc

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YCC
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 3.385CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)NC5CCN(CC5)C)F)c6c(ccc7c6cn[nH]7)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)NC5CCN(CC5)C)F)c6c(ccc7c6cn[nH]7)C)Cl

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InChI

InChI 1.06InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)

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InChIKey

InChI 1.06WKFCQNXVPLIGKI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ycc:
KRas G12C in complex with Compound 5c

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