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- ChemComp-702: (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 702
NameName: (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid

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Chemical information

Composition
Formula: C23H25O7PS / Number of atoms: 57 / Formula weight: 476.479 / Formal charge: 0
Others

3acy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 702 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ACY
History
Create componentJan 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.352O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/t23-/m1/s1

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InChIKey

InChI 1.03ZMOCESLEEQXYRI-HSZRJFAPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-3acy:
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-702

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