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- ChemComp-9HR: 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HR
NameName: 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol

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Chemical information

Composition
Formula: C26H36FN5O2 / Number of atoms: 70 / Formula weight: 469.595 / Formal charge: 0
Others

7q7w

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9HR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q7W
History
Create componentNov 11, 2021
Initial releaseFeb 2, 2022
Modify descriptorAug 22, 2022
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 3.385CCc1cc(O)c(F)cc1c2cc(N[CH](C)CO)c3nc(NCCCCCN(C)C)ncc3c2
OpenEye OEToolkits 2.0.7CCc1cc(c(cc1c2cc3cnc(nc3c(c2)NC(C)CO)NCCCCCN(C)C)F)O

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SMILES CANONICAL

CACTVS 3.385CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(NCCCCCN(C)C)ncc3c2
OpenEye OEToolkits 2.0.7CCc1cc(c(cc1c2cc3cnc(nc3c(c2)N[C@@H](C)CO)NCCCCCN(C)C)F)O

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InChI

InChI 1.06InChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1

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InChIKey

InChI 1.06XUZGLJHOFPPBEF-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-7q7w:
JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol

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