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- ChemComp-O7K: pyrazinoquinolinone -

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Basic information

EntryDatabase: PDB chemical components / ID: O7K
NameName: pyrazinoquinolinone
Synonyms: (2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-one.

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Chemical information

Composition
Formula: C25H23ClF2N4O3 / Number of atoms: 58 / Formula weight: 500.925 / Formal charge: 0
Others

6t5b

Type: non-polymer / PDB classification: HETAIN / Three letter code: O7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T5B
History
Create componentFeb 18, 2020
Initial releaseFeb 26, 2020
Modify synonymsMar 13, 2021
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

CACTVS 3.385CCC(=O)N1C[CH]2N(C[CH]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2C(=O)N(c3cnc4c(c3N2CC1C)cc(c(c4F)c5c(cccc5F)O)Cl)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1C[C@H]2N(C[C@H]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
OpenEye OEToolkits 2.0.7CCC(=O)N1C[C@@H]2C(=O)N(c3cnc4c(c3N2C[C@H]1C)cc(c(c4F)c5c(cccc5F)O)Cl)C

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InChI

InChI 1.03InChI=1S/C25H23ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h5-9,12,17,33H,4,10-11H2,1-3H3/t12-,17-/m1/s1

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InChIKey

InChI 1.03PJYYTOVRCBFDTN-SJKOYZFVSA-N

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PDB entries

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PDB-6t5b:
KRasG12C ligand complex

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