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- ChemComp-UL9: 3-isothiocyanatoprop-1-ene -

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Basic information

EntryDatabase: PDB chemical components / ID: UL9
NameName: 3-isothiocyanatoprop-1-ene

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Chemical information

Composition
Formula: C4H5NS / Number of atoms: 11 / Formula weight: 99.154 / Formal charge: 0
Others

8e4l

Type: non-polymer / PDB classification: HETAIN / Three letter code: UL9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E4L
History
Create componentAug 23, 2022
Initial releaseOct 26, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / GtoPharmacology / HMDB / 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

ACDLabs 12.01C=CC\N=C=S
CACTVS 3.385C=CCN=C=S
OpenEye OEToolkits 2.0.7C=CCN=C=S

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SMILES CANONICAL

CACTVS 3.385C=CCN=C=S
OpenEye OEToolkits 2.0.7C=CCN=C=S

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InChI

InChI 1.06InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

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InChIKey

InChI 1.06ZOJBYZNEUISWFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-isothiocyanatoprop-1-ene
OpenEye OEToolkits 2.0.73-isothiocyanatoprop-1-ene

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PDB entries

Showing all 5 items

PDB-8e4l:
The open state mouse TRPM8 structure in complex with the cooling agonist C3, AITC, and PI(4,5)P2

PDB-9pwe:
Menthol-bound mouse TRPM8 in complex with AITC and PIP2 in a closed (C1M') state

PDB-9pwg:
The pre-open state (pre-OM, 20C), menthol-bound mouse TRPM8-I846V in complex with AITC and PIP2

PDB-9pwh:
AITC- and PIP2-bound mouse TRPM8 in a closed (C1A) state

PDB-9y6a:
The cold-open state (OM, 4C), menthol-bound mouse TRPM8-I846V in complex with AITC and PIP2

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