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- ChemComp-3S5: Taurocyamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3S5
NameName: Taurocyamine / Synonyms: 2-carbamimidamidoethanesulfonic acid

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Chemical information

Composition
Formula: C3H9N3O3S / Number of atoms: 19 / Formula weight: 167.187 / Formal charge: 0
Others

4woe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3S5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WOE
History
Create componentOct 16, 2014
Initial releaseApr 15, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 12.01O=S(=O)(O)CCNC(=[N@H])N
CACTVS 3.385NC(=N)NCC[S](O)(=O)=O
OpenEye OEToolkits 1.9.2C(CS(=O)(=O)O)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCC[S](O)(=O)=O
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

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InChIKey

InChI 1.03JKLRIMRKZBSSED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-carbamimidamidoethanesulfonic acid
OpenEye OEToolkits 1.9.22-carbamimidamidoethanesulfonic acid

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PDB entries

Showing all 4 items

PDB-4woe:
The duplicated taurocyamine kinase from Schistosoma mansoni with bound transition state analog (TSA) components

PDB-9jd5:
Cryo-EM structure of human TauT in presence of Taurocyamine, determined in an inward-facing occluded conformation

PDB-9k1x:
Cryo-EM structure of human taurine transporter TauT bound with GES in an occluded state

PDB-9kyo:
GES bound mTAUT

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