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- ChemComp-8H0: N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8H0
NameName: N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine

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Chemical information

Composition
Formula: C23H26N6O / Number of atoms: 56 / Formula weight: 402.492 / Formal charge: 0
Others

5xy1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8H0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XY1
History
Create componentJul 6, 2017
Initial releaseAug 2, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1
OpenEye OEToolkits 2.0.6CCCc1cc2cnc(nc2c(c1)OC3CCNCC3)Nc4ccc5cn[nH]c5c4

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SMILES CANONICAL

CACTVS 3.385CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1
OpenEye OEToolkits 2.0.6CCCc1cc2cnc(nc2c(c1)OC3CCNCC3)Nc4ccc5cn[nH]c5c4

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InChI

InChI 1.03InChI=1S/C23H26N6O/c1-2-3-15-10-17-13-25-23(27-18-5-4-16-14-26-29-20(16)12-18)28-22(17)21(11-15)30-19-6-8-24-9-7-19/h4-5,10-14,19,24H,2-3,6-9H2,1H3,(H,26,29)(H,25,27,28)

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InChIKey

InChI 1.03FBHTUGHTOZWUFL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine

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PDB entries

Showing all 1 items

PDB-5xy1:
Crystal structure of Lyn kinase domain in complex with N-(1H-indazol-6-yl)-8-(piperidin-4-yloxy)-6-propylquinazolin-2-amine

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