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- ChemComp-D7D: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: D7D
NameName: N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C14H21N5O2S / Number of atoms: 43 / Formula weight: 323.414 / Formal charge: 0
Others

6bbv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BBV
History
Create componentOct 20, 2017
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / SureChEMBL / 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 12.01c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
CACTVS 3.385CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2

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SMILES CANONICAL

CACTVS 3.385CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2

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InChI

InChI 1.03InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+

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InChIKey

InChI 1.03IUEWXNHSKRWHDY-PHIMTYICSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
OpenEye OEToolkits 2.0.6~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide

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PDB entries

Showing all 2 items

PDB-6bbu:
Crystal Structure of JAK1 in complex with compound 25

PDB-6bbv:
Crystal Structure of JAK2 in complex with compound 25

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