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- ChemComp-RNU: ~{N}-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)-3-(5-methylfuran-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: RNU
NameName: ~{N}-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)-3-(5-methylfuran-2-yl)carbonyl-1,3-thiazolidine-4-carboxamide

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Chemical information

Composition
Formula: C14H17N3O3S2 / Number of atoms: 39 / Formula weight: 339.433 / Formal charge: 0
Others

8bub

Type: non-polymer / PDB classification: HETAIN / Three letter code: RNU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUB
History
Create componentDec 5, 2022
Initial releaseSep 13, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1oc(cc1)C(=O)N2CSC[CH]2C(=O)N[CH]3NC=C(C)S3
OpenEye OEToolkits 3.1.0.0Cc1ccc(o1)C(=O)N2CSCC2C(=O)NC3NC=C(S3)C

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SMILES CANONICAL

CACTVS 3.385Cc1oc(cc1)C(=O)N2CSC[C@@H]2C(=O)N[C@@H]3NC=C(C)S3
OpenEye OEToolkits 3.1.0.0Cc1ccc(o1)C(=O)N2CSCC2C(=O)NC3NC=C(S3)C

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InChI

InChI 1.06InChI=1S/C14H17N3O3S2/c1-8-3-4-11(20-8)13(19)17-7-21-6-10(17)12(18)16-14-15-5-9(2)22-14/h3-5,10,14-15H,6-7H2,1-2H3,(H,16,18)/t10-,14+/m1/s1

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InChIKey

InChI 1.06UAKUHPRPOILDIK-YGRLFVJLSA-N

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PDB entries

Showing all 1 items

PDB-8bub:
Structure of DDB1 bound to dCeMM4-engaged CDK12-cyclin K

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