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- ChemComp-Y9D: 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y9D
NameName: 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

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Chemical information

Composition
Formula: C36H45N7O3 / Number of atoms: 91 / Formula weight: 623.788 / Formal charge: 0
Others

8x6r

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8X6R
History
Create componentNov 28, 2023
Initial releaseJan 17, 2024
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)C=C

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SMILES CANONICAL

CACTVS 3.385CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)C=C

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InChI

InChI 1.06InChI=1S/C36H45N7O3/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-35(46-25-11-15-41(5)16-12-25)39-34(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h6,9-10,19-20,25H,1,7-8,11-18,21-22H2,2-5H3,(H,37,40)

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InChIKey

InChI 1.06CHJQNPXKYWVVNA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8x6r:
KRasG12C in complex with inhibitor

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