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- ChemComp-TDU: 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: TDU
NameName: 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea
Synonyms: 1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenylethyl)urea

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Chemical information

Composition
Formula: C15H18N4OS / Number of atoms: 39 / Formula weight: 302.395 / Formal charge: 0
Others

3smq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SMQ
History
Create componentJul 7, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / 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=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2
CACTVS 3.370O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2
OpenEye OEToolkits 1.7.2c1cc2c(cc1NC(=O)NCCC3=CCCCC3)snn2

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SMILES CANONICAL

CACTVS 3.370O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2
OpenEye OEToolkits 1.7.2c1cc2c(cc1NC(=O)NCCC3=CCCCC3)snn2

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InChI

InChI 1.03InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)

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InChIKey

InChI 1.03GGXCUZHEJUJACD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea
OpenEye OEToolkits 1.7.21-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

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PDB entries

Showing all 1 items

PDB-3smq:
Crystal structure of protein arginine methyltransferase 3

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