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- ChemComp-7QU: 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QU
NameName: 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C22H26ClN7O / Number of atoms: 57 / Formula weight: 439.941 / Formal charge: 0
Others

7run

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RUN
History
Create componentAug 18, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21
CACTVS 3.385CC(=O)N1CCN(CC1)[CH]2C[CH](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c5)N)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)[C@@H]2C[C@@H](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c5)N)Cl

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InChI

InChI 1.03InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+

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InChIKey

InChI 1.03YFVCYTODGMGPAD-IYBDPMFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.71-[4-[3-[4-azanyl-5-(3-azanyl-4-chloranyl-phenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-7run:
Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor.

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