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- ChemComp-PQI: 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQI
NameName: 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

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Chemical information

Composition
Formula: C23H25ClN4O2 / Number of atoms: 55 / Formula weight: 424.923 / Formal charge: 0
Others

8b6i

Type: non-polymer / PDB classification: HETAIN / Three letter code: PQI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B6I
History
Create componentOct 4, 2022
Initial releaseJul 12, 2023
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)N1CCN2Cc3ccc(c(Cl)c3OC[CH]2C1)c4c(C)ccc5n[nH]cc45
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CCN2Cc3ccc(c(c3OCC2C1)Cl)c4c(ccc5c4c[nH]n5)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[C@@H]2C1)c4c(C)ccc5n[nH]cc45
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CCN2Cc3ccc(c(c3OC[C@@H]2C1)Cl)c4c(ccc5c4c[nH]n5)C

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InChI

InChI 1.06InChI=1S/C23H25ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1

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InChIKey

InChI 1.06TUSIXDDNOBGGRH-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-8b6i:
KRasG12C ligand complex

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