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- ChemComp-ZGR: 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ZGR
NameName: 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid

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Chemical information

Composition
Formula: C18H24O6 / Number of atoms: 48 / Formula weight: 336.38 / Formal charge: 0
Others

5c8x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZGR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C8X
History
Create componentJul 1, 2015
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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 12.01c1(C(=O)O)c(O)cc(cc1\C=C\CCCC(=O)CCCC(C)O)O
CACTVS 3.385C[CH](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 1.9.2CC(CCCC(=O)CCCC=Cc1cc(cc(c1C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 1.9.2C[C@@H](CCCC(=O)CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1

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InChIKey

InChI 1.03KZABMNZGZHPCFB-QBODLPLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
OpenEye OEToolkits 1.9.22,4-bis(oxidanyl)-6-[(E,10S)-10-oxidanyl-6-oxidanylidene-undec-1-enyl]benzoic acid

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PDB entries

Showing all 3 items

PDB-5c8z:
ZHD-ZGR complex after ZHD crystal soaking in ZEN for 30min

PDB-8clq:
Zearalenone lactonase of Streptomyces coelicoflavus mutant H286Y in complex with hydrolyzed zearalenone

PDB-8clv:
Zearalenone lactonase of Rhodococcus erythropolis in complex with hydrolyzed zearalenone

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