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- ChemComp-FHX: 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diaza... -

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Basic information

EntryDatabase: PDB chemical components / ID: FHX
NameName: 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

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Chemical information

Composition
Formula: C16H18N6O / Number of atoms: 41 / Formula weight: 310.354 / Formal charge: 0
Others

7c3n

Type: non-polymer / PDB classification: HETAIN / Three letter code: FHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C3N
History
Create componentMay 14, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385C[CH]1CN(C(=O)CC#N)[C]12CCN(C2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7CC1CN(C12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C(=O)CC#N)[C@]12CCN(C2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7C[C@H]1CN([C@]12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N

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InChI

InChI 1.03InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

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InChIKey

InChI 1.03LOWWYYZBZNSPDT-ZBEGNZNMSA-N

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PDB entries

Showing all 1 items

PDB-7c3n:
Crystal structure of JAK3 in complex with Delgocitinib

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