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- ChemComp-V59: 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: V59
NameName: 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

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Chemical information

Composition
Formula: C24H23N7O2S / Number of atoms: 57 / Formula weight: 473.55 / Formal charge: 0
Others

8jue

Type: non-polymer / PDB classification: HETAIN / Three letter code: V59 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JUE
History
Create componentJul 5, 2023
Initial releaseOct 11, 2023
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

CACTVS 3.385O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN(C4)c5cccnn5)nn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)NC4CCN(C4)c5cccnn5

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[C@@H]4CCN(C4)c5cccnn5)nn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)N[C@@H]4CCN(C4)c5cccnn5

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InChI

InChI 1.06InChI=1S/C24H23N7O2S/c32-22(15-17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)27-24-30-29-23(34-24)26-18-11-13-31(16-18)21-10-5-12-25-28-21/h1-10,12,14,18H,11,13,15-16H2,(H,26,29)(H,27,30,32)/t18-/m1/s1

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InChIKey

InChI 1.06JOKJBMFEUFULOX-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-8jue:
Crystal structure of glutaminase C in complex with compound 11

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