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- ChemComp-MKW: 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: MKW
NameName: 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C25H24ClN5O2 / Number of atoms: 57 / Formula weight: 461.943 / Formal charge: 0
Others

6t5u

Type: non-polymer / PDB classification: HETAIN / Three letter code: MKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T5U
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)N1CCN2[CH](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6c5c[nH]n6)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN2[C@@H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1)c5c(ccc6c5c[nH]n6)C)Cl

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InChI

InChI 1.03InChI=1S/C25H24ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,28,29)/t15-/m1/s1

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InChIKey

InChI 1.03FXHOZGODUVOVIF-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-6t5u:
KRasG12C ligand complex

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