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- ChemComp-HXP: 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HXP
NameName: 3,6-dihydroxy-xanthene-9-propionic acid

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Chemical information

Composition
Formula: C16H14O5 / Number of atoms: 35 / Formula weight: 286.279 / Formal charge: 0
Others

1xan

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HXP / Model coordinates PDB-ID: 1XAN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / 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 10.04O=C(O)CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3
CACTVS 3.341OC(=O)CC[CH]1c2ccc(O)cc2Oc3cc(O)ccc13
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

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InChIKey

InChI 1.03PFQGLFBMMPZYEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid
OpenEye OEToolkits 1.5.03-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-1xan:
HUMAN GLUTATHIONE REDUCTASE IN COMPLEX WITH A XANTHENE INHIBITOR

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