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- ChemComp-IS8: isothiocyanate -

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Basic information

EntryDatabase: PDB chemical components / ID: IS8
NameName: isothiocyanate

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Chemical information

Composition
Formula: CHNS / Number of atoms: 4 / Formula weight: 59.09 / Formal charge: 0
Others

5k90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IS8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K90
History
Create componentMar 29, 2017
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385N=C=S
OpenEye OEToolkits 2.0.6C(=N)=S

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SMILES CANONICAL

CACTVS 3.385N=C=S
OpenEye OEToolkits 2.0.6C(=N)=S

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InChI

InChI 1.03InChI=1S/CHNS/c2-1-3/h2H

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InChIKey

InChI 1.03GRHBQAYDJPGGLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6isothiocyanic acid

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PDB entries

Showing all 4 items

PDB-5k90:
Crystal structure of dimeric chlorite dismutase from Cyanothece sp. PCC7425 in complex with isothiocyanate

PDB-6gnq:
Monoclinic crystalline form of human insulin, complexed with meta-cresol

PDB-7avk:
Streptococcal High Identity Repeats in Tandem (SHIRT) domain 10 from cell surface protein SGO_0707

PDB-7b9z:
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E)

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