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- ChemComp-7GT: {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7GT
NameName: {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone

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Chemical information

Composition
Formula: C24H30N6O3S / Number of atoms: 64 / Formula weight: 482.598 / Formal charge: 0
Others

5tq7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7GT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TQ7
History
Create componentOct 24, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01c1cccc(c1)S(C5CCN(C(N2CCC(C(C2)N(C)c4c3ccnc3ncn4)C)=O)C5)(=O)=O
CACTVS 3.385C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[CH](C4)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCC(C4)S(=O)(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CC[C@H](C4)S(=O)(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C24H30N6O3S/c1-17-9-12-30(15-21(17)28(2)23-20-8-11-25-22(20)26-16-27-23)24(31)29-13-10-19(14-29)34(32,33)18-6-4-3-5-7-18/h3-8,11,16-17,19,21H,9-10,12-15H2,1-2H3,(H,25,26,27)/t17-,19-,21+/m1/s1

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InChIKey

InChI 1.03XEFTYQOQZCRKHD-QFUCXCTJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
OpenEye OEToolkits 2.0.6[(3~{R},4~{R})-4-methyl-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-[(3~{R})-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-5tq7:
Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin

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