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- ChemComp-ICQ: 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-pr... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ICQ
NameName: 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C26H24N6O2 / Number of atoms: 58 / Formula weight: 452.508 / Formal charge: 0
Others

7z39

Type: non-polymer / PDB classification: HETAIN / Three letter code: ICQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z39
History
Create componentMar 10, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
OpenEye OEToolkits 2.0.7CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
OpenEye OEToolkits 2.0.7CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5

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InChI

InChI 1.06InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

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InChIKey

InChI 1.06GKHIVNAUVKXIIY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7z39:
Structure of Belumosudil bound to CK2alpha

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