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- ChemComp-VLE: 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexa... -

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Basic information

EntryDatabase: PDB chemical components / ID: VLE
NameName: 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one

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Chemical information

Composition
Formula: C25H25ClN6O2 / Number of atoms: 59 / Formula weight: 476.958 / Formal charge: 0
Others

7oo7

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OO7
History
Create componentMay 27, 2021
Initial releaseApr 20, 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)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4c(cc(c(c4OCCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4c(cc(c(c4OCC[C@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3

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InChI

InChI 1.03InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1

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InChIKey

InChI 1.03NEZLXNUXFYWZNP-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7oo7:
KRasG12C ligand complex

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