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- ChemComp-8ZF: 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ZF
NameName: 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
Synonyms: Pemigatinib
Commentmedication, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C24H27F2N5O4 / Number of atoms: 62 / Formula weight: 487.499 / Formal charge: 0
Others

7wcl

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8ZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WCL
History
Create componentDec 28, 2021
Initial releaseSep 14, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / PubChem / SureChEMBL / 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 3.385CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F
OpenEye OEToolkits 2.0.7CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4F)OC)OC)F)CN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F
OpenEye OEToolkits 2.0.7CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4F)OC)OC)F)CN5CCOCC5

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InChI

InChI 1.03InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)

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InChIKey

InChI 1.03HCDMJFOHIXMBOV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wcl:
Crystal structure of FGFR1 kinase domain with Pemigatinib

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