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- ChemComp-8RX: (3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8RX
NameName: (3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid

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Chemical information

Composition
Formula: C11H17N3OS / Number of atoms: 33 / Formula weight: 239.337 / Formal charge: 0
Others

8pq0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8RX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PQ0
History
Create componentJul 14, 2023
Initial releaseJan 31, 2024
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 3.385SC(=N)N1CC[CH](C1)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7C#CCCCNC(=O)C1CCN(C1)C(=N)S

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SMILES CANONICAL

CACTVS 3.385SC(=N)N1CC[C@H](C1)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7[H]/N=C(/N1CC[C@H](C1)C(=O)NCCCC#C)\S

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InChI

InChI 1.06InChI=1S/C11H17N3OS/c1-2-3-4-6-13-10(15)9-5-7-14(8-9)11(12)16/h1,9H,3-8H2,(H2,12,16)(H,13,15)/t9-/m1/s1

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InChIKey

InChI 1.06FDJJUFUKBXRHKT-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-8pq0:
Structure of human PARK7 in complex with GK16R

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