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- ChemComp-Q8U: 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8U
NameName: 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
Synonyms: Bemcentinib

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Chemical information

Composition
Formula: C30H34N8 / Number of atoms: 72 / Formula weight: 506.645 / Formal charge: 0
Others

8ba4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BA4
History
Create componentOct 17, 2022
Initial releaseFeb 1, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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 3.385Nc1nc(Nc2ccc3CC[CH](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
OpenEye OEToolkits 3.1.0.0c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CCC(CC6)N7CCCC7)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
OpenEye OEToolkits 3.1.0.0c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CC[C@H](CC6)N7CCCC7)N

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InChI

InChI 1.06InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

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InChIKey

InChI 1.06KXMZDGSRSGHMMK-VWLOTQADSA-N

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PDB entries

Showing all 2 items

PDB-8ba3:
Crystal structure of JAK2 JH2 in complex with Bemcentinib

PDB-8ba4:
Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib

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