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- ChemComp-QFB: 7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QFB
NameName: 7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide

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Chemical information

Composition
Formula: C22H26N10O2 / Number of atoms: 60 / Formula weight: 462.508 / Formal charge: 0
Others

6zcq

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZCQ
History
Create componentJun 15, 2020
Initial releaseJun 23, 2021
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 3.385CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(N[CH]5CCOC[CH]5N)cn4)cc12
OpenEye OEToolkits 2.0.7Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)NC5CCOCC5N)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCOC[C@@H]5N)cn4)cc12
OpenEye OEToolkits 2.0.7Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)N[C@@H]5CCOC[C@@H]5N)C(=O)NC

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InChI

InChI 1.03InChI=1S/C22H26N10O2/c1-13-27-20(21(33)24-2)18-9-14(4-7-31(13)18)29-22-25-6-3-19(30-22)32-11-15(10-26-32)28-17-5-8-34-12-16(17)23/h3-4,6-7,9-11,16-17,28H,5,8,12,23H2,1-2H3,(H,24,33)(H,25,29,30)/t16-,17+/m0/s1

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InChIKey

InChI 1.03OALOIHPPRINPBM-DLBZAZTESA-N

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PDB entries

Showing all 1 items

PDB-6zcq:
SYK Kinase domain in complex with diamine inhibitor 5

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