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- ChemComp-52M: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]be... -

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Basic information

EntryDatabase: PDB chemical components / ID: 52M
NameName: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid

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Chemical information

Composition
Formula: C21H13NO6S / Number of atoms: 42 / Formula weight: 407.396 / Formal charge: 0
Others

5c5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C5E
History
Create componentJul 16, 2015
Initial releaseAug 5, 2015
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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 12.01SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O
CACTVS 3.385OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

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InChI

InChI 1.03InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)

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InChIKey

InChI 1.03YMGUTVDFHHFZIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
OpenEye OEToolkits 1.9.22-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-(sulfanylcarbonylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-5c5e:
Structure of KaiA dimer in complex with C-terminal KaiC peptide at 2.8 A resolution

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