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- ChemComp-U4L: (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4L
NameName: (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C26H30N8O / Number of atoms: 65 / Formula weight: 470.569 / Formal charge: 0
Others

8dni

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DNI
History
Create componentAug 4, 2022
Initial releaseAug 17, 2022
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 12.01CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1
CACTVS 3.385CCC(=O)N1CC2(CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc45)N6CCCC6)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCCC4)c5c(ccc6c5cn[nH]6)C)C#N

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CC2(CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc45)N6CCCC6)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCCC4)c5c(ccc6c5cn[nH]6)C)C#N

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InChI

InChI 1.06InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31)

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InChIKey

InChI 1.06FTVJMOHSJKCESM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
OpenEye OEToolkits 2.0.74-(5-methyl-1~{H}-indazol-4-yl)-6-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-pyrrolidin-1-yl-pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-8dni:
Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1

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