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- ChemComp-3BT: 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BT
NameName: 2-{2-[3-(2-carbamimidoylsulfanyl-ethyl)-phenyl]-ethyl}-isothiourea
Synonyms: S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA

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Chemical information

Composition
Formula: C12H18N4S2 / Number of atoms: 36 / Formula weight: 282.428 / Formal charge: 0
Others

1d1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BT / Model coordinates PDB-ID: 1D1Y
History
Create componentSep 23, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N
CACTVS 3.341NC(=N)SCCc1cccc(CCSC(N)=N)c1
OpenEye OEToolkits 1.5.0[H]N=C(N)SCCc1cccc(c1)CCSC(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)SCCc1cccc(CCSC(N)=N)c1
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/SCCc1cccc(c1)CCSC(=N)N

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InChI

InChI 1.03InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)

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InChIKey

InChI 1.03YEUSLPIIQGZHQB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzene-1,3-diyldiethane-2,1-diyl bis(imidothiocarbamate)
OpenEye OEToolkits 1.5.02-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide

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PDB entries

Showing all 1 items

PDB-1d1y:
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 1,3-PBITU (H4B FREE)

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