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- ChemComp-M1O: 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1O
NameName: 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine

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Chemical information

Composition
Formula: C21H21ClFN3O5 / Number of atoms: 52 / Formula weight: 449.86 / Formal charge: 0
Others

7u98

Type: non-polymer / PDB classification: HETAIN / Three letter code: M1O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U98
History
Create componentMar 11, 2022
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1F
CACTVS 3.385COc1cc2ncnc3Nc4cc(Cl)c(F)cc4OCCOCCOCCOc1cc23
OpenEye OEToolkits 2.0.7COc1cc2c3cc1OCCOCCOCCOc4cc(c(cc4Nc3ncn2)Cl)F

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SMILES CANONICAL

CACTVS 3.385COc1cc2ncnc3Nc4cc(Cl)c(F)cc4OCCOCCOCCOc1cc23
OpenEye OEToolkits 2.0.7COc1cc2c3cc1OCCOCCOCCOc4cc(c(cc4Nc3ncn2)Cl)F

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InChI

InChI 1.03InChI=1S/C21H21ClFN3O5/c1-27-19-11-16-13-8-20(19)31-7-5-29-3-2-28-4-6-30-18-10-15(23)14(22)9-17(18)26-21(13)25-12-24-16/h8-12H,2-7H2,1H3,(H,24,25,26)

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InChIKey

InChI 1.03HPMIGMHXZFMMPF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7u98:
EGFR(T790M/V948R) in complex with a macrocyclic inhibitor

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