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- ChemComp-B75: 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: B75
NameName: 1-hydroxy-2-[3'-(naphthalene-2-sulfonylamino)-biphenyl-3-yl]ethylidene-1,1-bisphosphonic acid
Synonyms: (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

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Chemical information

Composition
Formula: C24H23NO9P2S / Number of atoms: 60 / Formula weight: 563.453 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: B75 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

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Details

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SMILES

ACDLabs 10.04O=S(=O)(Nc1cc(ccc1)c2cccc(c2)CC(O)(P(=O)(O)O)P(=O)(O)O)c4cc3ccccc3cc4
CACTVS 3.341OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)

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InChIKey

InChI 1.03MZVWVRVNMXTDAK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1-hydroxy-2-{3'-[(naphthalen-2-ylsulfonyl)amino]biphenyl-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[1-hydroxy-2-[3-[3-(naphthalen-2-ylsulfonylamino)phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-2e95:
S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-675

PDB-2e9c:
E. coli undecaprenyl pyrophosphate synthase in complex with BPH-675

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