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- ChemComp-AV3: 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolid... -

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Basic information

EntryDatabase: PDB chemical components / ID: AV3
NameName: 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
Synonyms: Cediranib

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Chemical information

Composition
Formula: C25H27FN4O3 / Number of atoms: 60 / Formula weight: 450.505 / Formal charge: 0
Others

6ipr
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AV3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IPR
History
Create componentNov 26, 2018
Initial releaseJan 1, 2020
Modify synonymsJun 5, 2020
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

ACDLabs 12.01c12CC(C)=Nc1ccc(c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5
CACTVS 3.385COc1cc2c(Oc3ccc4N=C(C)Cc4c3F)ncnc2cc1OCCCN5CCCC5
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(Oc3ccc4N=C(C)Cc4c3F)ncnc2cc1OCCCN5CCCC5
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC

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InChI

InChI 1.03InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,13-15H,3-5,8-12H2,1-2H3

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InChIKey

InChI 1.03ZOVVOYNGCNKFNN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
OpenEye OEToolkits 2.0.64-[(4-fluoranyl-2-methyl-3~{H}-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

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PDB entries

Showing all 1 items

PDB-6iw7:
structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease

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