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- ChemComp-QR7: 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19... -

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Basic information

EntryDatabase: PDB chemical components / ID: QR7
NameName: 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one

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Chemical information

Composition
Formula: C24H28N8O2 / Number of atoms: 62 / Formula weight: 460.532 / Formal charge: 0
Others

8bi2

Type: non-polymer / PDB classification: HETAIN / Three letter code: QR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BI2
History
Create componentNov 11, 2022
Initial releaseJun 14, 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 3.385CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23
OpenEye OEToolkits 3.1.0.0Cc1c2cn(n1)-c3ccnc(n3)Nc4ccc5c(c4)c(cn5C)C(=O)NCCOCCN(C2)C

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SMILES CANONICAL

CACTVS 3.385CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23
OpenEye OEToolkits 3.1.0.0Cc1c2cn(n1)-c3ccnc(n3)Nc4ccc5c(c4)c(cn5C)C(=O)NCCOCCN(C2)C

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InChI

InChI 1.06InChI=1S/C24H28N8O2/c1-16-17-13-30(2)9-11-34-10-8-25-23(33)20-15-31(3)21-5-4-18(12-19(20)21)27-24-26-7-6-22(28-24)32(14-17)29-16/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,33)(H,26,27,28)

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InChIKey

InChI 1.06RKIOUVNEIPKSRD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bi2:
Syk kinase domain in complex with macrocyclic inhibitor 20a

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