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- ChemComp-MKZ: 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: MKZ
NameName: 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C23H23ClN6O / Number of atoms: 54 / Formula weight: 434.921 / Formal charge: 0
Others

6t5v

Type: non-polymer / PDB classification: HETAIN / Three letter code: MKZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T5V
History
Create componentOct 17, 2019
Initial releaseFeb 19, 2020
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)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl

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InChI

InChI 1.03InChI=1S/C23H23ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28)

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InChIKey

InChI 1.03TWMDOOBUQKHYLW-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6t5v:
KRasG12C ligand complex

PDB-7rp3:
Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP

PDB-7rp4:
Crystal structure of KRAS G12C in complex with GNE-1952

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