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- ChemComp-R0C: (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0C
NameName: (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

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Chemical information

Composition
Formula: C19H21N7O2S / Number of atoms: 50 / Formula weight: 411.481 / Formal charge: 0
Others

8bsn

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BSN
History
Create componentNov 21, 2022
Initial releaseJan 18, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CO[CH](C(=O)Nc1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4
OpenEye OEToolkits 3.1.0.0COC(c1ccccc1)C(=O)Nc2nnc(s2)NC3CCN(C3)c4cccnn4

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SMILES CANONICAL

CACTVS 3.385CO[C@H](C(=O)Nc1sc(N[C@@H]2CCN(C2)c3cccnn3)nn1)c4ccccc4
OpenEye OEToolkits 3.1.0.0CO[C@@H](c1ccccc1)C(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4cccnn4

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InChI

InChI 1.06InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1

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InChIKey

InChI 1.06KLQLQDLJJUAEGT-ZBFHGGJFSA-N

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PDB entries

Showing all 1 items

PDB-8bsn:
Human GLS in complex with compound 27

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