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- ChemComp-AI4: 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-qu... -

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Basic information

EntryDatabase: PDB chemical components / ID: AI4
NameName: 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide

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Chemical information

Composition
Formula: C33H34FN5O4 / Number of atoms: 77 / Formula weight: 583.653 / Formal charge: 0
Others

7x8x

Type: non-polymer / PDB classification: HETAIN / Three letter code: AI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X8X
History
Create componentMar 16, 2022
Initial releaseApr 12, 2023
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

CACTVS 3.385COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCC(CC5)c6ccc(cc6)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc2c([nH]1)ccc(c2F)Oc3c4cc(c(cc4ncn3)OCCCN5CCC(CC5)c6ccc(cc6)C(=O)N)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCC(CC5)c6ccc(cc6)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc2c([nH]1)ccc(c2F)Oc3c4cc(c(cc4ncn3)OCCCN5CCC(CC5)c6ccc(cc6)C(=O)N)OC

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InChI

InChI 1.03InChI=1S/C33H34FN5O4/c1-20-16-24-26(38-20)8-9-28(31(24)34)43-33-25-17-29(41-2)30(18-27(25)36-19-37-33)42-15-3-12-39-13-10-22(11-14-39)21-4-6-23(7-5-21)32(35)40/h4-9,16-19,22,38H,3,10-15H2,1-2H3,(H2,35,40)

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InChIKey

InChI 1.03ZUKPQXRSZJTISJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7x8x:
structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease

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