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- ChemComp-DYQ: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: DYQ
NameName: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C21H17N5O3 / Number of atoms: 46 / Formula weight: 387.391 / Formal charge: 0
Others

7szr

Type: non-polymer / PDB classification: HETAIN / Three letter code: DYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SZR
History
Create componentDec 1, 2021
Initial releaseJun 7, 2023
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
CACTVS 3.385CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
OpenEye OEToolkits 2.0.7CN1C2CC2C(C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2C[C@@H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
OpenEye OEToolkits 2.0.7CN1[C@@H]2C[C@@H]2[C@](C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1

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InChIKey

InChI 1.03GMAWUPHGBKLOEK-MRUHUIDDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.71-[3-[2-[(1~{R},4~{R},5~{S})-2-methyl-4-oxidanyl-3-oxidanylidene-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[3,4-b]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7szr:
NIK bound to inhibitor G02792917

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