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- ChemComp-QAP: 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -

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Basic information

EntryDatabase: PDB chemical components / ID: QAP
NameName: 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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Chemical information

Composition
Formula: C17H16O4 / Number of atoms: 37 / Formula weight: 284.307 / Formal charge: 0
Others

3v9q
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QAP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V9Q
History
Create componentJan 13, 2012
Initial releaseFeb 8, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
CACTVS 3.370Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O

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InChI

InChI 1.03InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

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InChIKey

InChI 1.03SWUARLUWKZWEBQ-VQHVLOKHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
OpenEye OEToolkits 1.7.62-phenylethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

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PDB entries

Showing all 5 items

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PDB-4gq0:
Crystal structure of AKR1B10 complexed with NADP+ and Caffeic acid phenethyl ester

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Crystal structure of V30M mutant human transthyretin complexed with caffeic acid phenethyl ester

PDB-5hnt:
Crystal Structure of AKR1C3 complexed with CAPE

PDB-8kdz:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-Adenosyl-L-homocysteine and Caffeic acid phenethyl ester

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