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- ChemComp-ROA: (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: ROA
NameName: (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Synonyms: Rosmarinic acid

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Chemical information

Composition
Formula: C18H16O8 / Number of atoms: 42 / Formula weight: 360.315 / Formal charge: 0
Others

3qnl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ROA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QNL
History
Create componentSep 2, 2011
Modify synonymsApr 1, 2014
Modify synonymsJun 5, 2020
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 12.01O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

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InChIKey

InChI 1.03DOUMFZQKYFQNTF-WUTVXBCWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
OpenEye OEToolkits 1.7.6(2R)-3-[3,4-bis(oxidanyl)phenyl]-2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-propanoic acid

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PDB entries

Showing all 6 items

PDB-3qnl:
Crystal structure of PrTX-I complexed to Rosmarinic Acid

PDB-4pwi:
Crystal structure of V30M mutant human transthyretin complexed with rosmarinic acid

PDB-6mqd:
Myotoxin II from Bothrops moojeni complexed with Rosmarinic Acid

PDB-7bm3:
Notum Rosmarinic acid complex

PDB-8yrh:
Complex of SARS-CoV-2 main protease and Rosmarinic acid

PDB-9b7a:
Crystal structure of peroxiredoxin 1 with RA

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