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- ChemComp-LRD: 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-die... -

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Basic information

EntryDatabase: PDB chemical components / ID: LRD
NameName: 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Synonyms: Chlorophenol Red

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Chemical information

Composition
Formula: C19H12Cl2O5S / Number of atoms: 39 / Formula weight: 423.267 / Formal charge: 0
Others

4lk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LRD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LK6
History
Create componentOct 23, 2013
Initial releaseOct 30, 2013
Modify synonymsMar 1, 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 12.01ClC3=CC(=C(/c1ccc(O)c(Cl)c1)c2ccccc2S(=O)(=O)O)\C=CC3=O
CACTVS 3.385Oc1ccc(cc1Cl)C(=C2C=CC(=O)C(=C2)Cl)c3ccccc3[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=C2C=CC(=O)C(=C2)Cl)c3ccc(c(c3)Cl)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1Cl)C(=C\2C=CC(=O)C(=C\2)Cl)/c3ccccc3[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C(=C/2\C=CC(=O)C(=C2)Cl)/c3ccc(c(c3)Cl)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+

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InChIKey

InChI 1.03QXTPRQZMDKBTAI-XDHOZWIPSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
OpenEye OEToolkits 1.7.62-[(E)-(3-chloranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-chloranyl-4-oxidanyl-phenyl)methyl]benzenesulfonic acid

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PDB entries

Showing all 1 items

PDB-4lk6:
Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with Chlorophenol Red-b-D-galactopyranoside at 2.86 A Resolution

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