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- ChemComp-RP4: (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-EN... -

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Basic information

EntryDatabase: PDB chemical components / ID: RP4
NameName: (1S,4S,5S)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C19H18O5S / Number of atoms: 43 / Formula weight: 358.408 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RP4
History
Create componentMar 31, 2006
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

ACDLabs 10.04O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C(O)C3
CACTVS 3.341O[CH]1C[C](O)(C=C([CH]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1

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InChIKey

InChI 1.03QMNMNSINKIFYBV-LMMKCTJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0(1R,4R,5R)-1,4,5-trihydroxy-3-(3-phenylsulfanylphenyl)cyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2cjf:
TYPE II DEHYDROQUINASE INHIBITOR COMPLEX

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