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- ChemComp-R90: ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R90
NameName: ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide

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Chemical information

Composition
Formula: C16H18N8OS2 / Number of atoms: 45 / Formula weight: 402.497 / Formal charge: 0
Others

8bsl

Type: non-polymer / PDB classification: HETAIN / Three letter code: R90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BSL
History
Create componentNov 28, 2022
Initial releaseJan 18, 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 3.385Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)N

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SMILES CANONICAL

CACTVS 3.385Nc1sc(nn1)N2CC[C@H](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)N

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InChI

InChI 1.06InChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1

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InChIKey

InChI 1.06XEPCFWCPQXKTNL-LLVKDONJSA-N

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PDB entries

Showing all 1 items

PDB-8bsl:
Human GLS in complex with compound 12

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