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- ChemComp-TOU: THIOUREA -

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Basic information

EntryDatabase: PDB chemical components / ID: TOU
NameName: thiourea

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Chemical information

Composition
Formula: CH4N2S / Number of atoms: 8 / Formula weight: 76.121 / Formal charge: 0
Others

2f4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TOU / Model coordinates PDB-ID: 2F4A
History
Create componentNov 23, 2005
Modify descriptorJun 4, 2011
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

ACDLabs 10.04S=C(N)N
CACTVS 3.341NC(N)=S
OpenEye OEToolkits 1.5.0C(=S)(N)N

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SMILES CANONICAL

CACTVS 3.341NC(N)=S
OpenEye OEToolkits 1.5.0C(=S)(N)N

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InChI

InChI 1.03InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

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InChIKey

InChI 1.03UMGDCJDMYOKAJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04thiourea
OpenEye OEToolkits 1.5.0thiourea

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PDB entries

Showing all 5 items

PDB-2f4a:
Triclinic cross-linked lysozyme soaked with thiourea 1.5M

PDB-2f5w:
Cross-linked barnase soaked in 3 M thiourea

PDB-4wp4:
Hev b 6.02 (hevein) extracted from surgical gloves

PDB-6k8m:
High resolution crystal structure of proteinase K with thiourea

PDB-8q9y:
The structure of thiocyanate dehydrogenase from Pelomicrobium methylotrophicum in complex with inhibitor thiourea at 1.10 A resolution

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