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- ChemComp-YO1: 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfam... -

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Basic information

EntryDatabase: PDB chemical components / ID: YO1
NameName: 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide
Synonyms: NSC86314; NSC-86314

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Chemical information

Composition
Formula: C24H20N10O4S4 / Number of atoms: 62 / Formula weight: 640.74 / Formal charge: 0
Others

7m1v

Type: non-polymer / PDB classification: HETAIN / Three letter code: YO1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M1V
History
Create componentMar 15, 2021
Initial releaseApr 21, 2021
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 12.01O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1
CACTVS 3.385Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
OpenEye OEToolkits 2.0.7c1cc(ccc1N=Nc2cc(c(cc2N)N)N=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)S(=O)(=O)Nc5nccs5

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SMILES CANONICAL

CACTVS 3.385Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
OpenEye OEToolkits 2.0.7c1c(ccc(c1)S(=O)(=O)Nc2sccn2)/N=N/c3c(cc(c(c3)/N=N/c4ccc(cc4)S(=O)(=O)Nc5sccn5)N)N

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InChI

InChI 1.03InChI=1S/C24H20N10O4S4/c25-19-13-20(26)22(32-30-16-3-7-18(8-4-16)42(37,38)34-24-28-10-12-40-24)14-21(19)31-29-15-1-5-17(6-2-15)41(35,36)33-23-27-9-11-39-23/h1-14H,25-26H2,(H,27,33)(H,28,34)/b31-29+,32-30+

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InChIKey

InChI 1.03BZLWMRWTRRMORD-JWTBXLROSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-{(4,6-diamino-1,3-phenylene)bis[(E)-diazene-2,1-diyl]}bis[N-(1,3-thiazol-2-yl)benzene-1-sulfonamide]
OpenEye OEToolkits 2.0.74-[(~{E})-[2,4-bis(azanyl)-5-[(~{E})-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-7m1v:
Structure of Zika virus NS2b-NS3 protease mutant binding the compound NSC86314 in the super-open conformation

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