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- ChemComp-H78: [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: H78
NameName: [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid

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Chemical information

Composition
Formula: C34H36N2O18P4S2 / Number of atoms: 96 / Formula weight: 948.677 / Formal charge: 0
Others

3wyj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H78 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WYJ
History
Create componentSep 23, 2014
Initial releaseFeb 4, 2015
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)(Nc2cc(c1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc2)c3cccc(c3)S(=O)(=O)Nc5cc(c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc5
CACTVS 3.385OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P(=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P(=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)

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InChIKey

InChI 1.03UKSQFLAKPJZXNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{benzene-1,3-diylbis[sulfonyliminobiphenyl-3',3-diyl(1-hydroxyethane-2,1,1-triyl)]}tetrakis(phosphonic acid)
OpenEye OEToolkits 1.7.6[1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3wyj:
Structure of E. coli undecaprenyl diphosphate synthase in complex with BPH-789

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