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- ChemComp-04A: N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 04A
NameName: N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
Synonyms: BPTES

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Chemical information

Composition
Formula: C24H24N6O2S3 / Number of atoms: 59 / Formula weight: 524.681 / Formal charge: 0
Others

3uo9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 04A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UO9
History
Create componentNov 22, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
CACTVS 3.370O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.370O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)

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InChIKey

InChI 1.03MDJIPXYRSZHCFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
OpenEye OEToolkits 1.7.62-phenyl-N-[5-[2-[2-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]ethanamide

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PDB entries

Showing all 7 items

3uo9

3voz

3vp1

4jkt

5uqe

7rgg

8bsk

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