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- ChemComp-1NX: 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NX
NameName: 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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Chemical information

Composition
Formula: C23H25N5O3 / Number of atoms: 56 / Formula weight: 419.476 / Formal charge: 0
Others

3zep

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1NX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZEP
History
Create componentDec 6, 2012
Initial releaseDec 11, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)NC(C)C3CC3)ccc4CC5)C
CACTVS 3.385C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[CH](NC(C)=O)c4c3)nc12)C5CC5
OpenEye OEToolkits 1.9.2CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)C(CC5)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C5CC5
OpenEye OEToolkits 1.9.2C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)[C@@H](CC5)NC(=O)C

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InChI

InChI 1.03InChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19+/m0/s1

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InChIKey

InChI 1.03ZLMYXZMBDPHCEG-HXPMCKFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3R)-3-(acetylamino)-2,3-dihydro-1H-inden-5-yl]oxy}-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.9.22-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-3zep:
Crystal Structure of JAK3 Kinase Domain in Complex with a Pyrrolopyrazine-2-phenyl Ether Inhibitor

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