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- ChemComp-IS4: (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: IS4
NameName: (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C23H30BrN5O4 / Number of atoms: 63 / Formula weight: 520.419 / Formal charge: 0
Others

7yc9

Type: non-polymer / PDB classification: HETAIN / Three letter code: IS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YC9
History
Create componentJul 14, 2022
Initial releaseMay 17, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC

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InChI

InChI 1.06InChI=1S/C23H30BrN5O4/c1-4-18(30)28-9-6-13(7-10-28)15-5-8-26-23-19(22(25)31)21(27-29(15)23)14-11-16(32-2)20(24)17(12-14)33-3/h11-13,15,26H,4-10H2,1-3H3,(H2,25,31)/t15-/m0/s1

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InChIKey

InChI 1.06GQJVVSVHZDAEOE-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7yc9:
Co-crystal structure of BTK kinase domain with inhibitor

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