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- ChemComp-RCG: (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCG
NameName: (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Synonyms: Rocaglamide; Rocaglamide A

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Chemical information

Composition
Formula: C29H31NO7 / Number of atoms: 68 / Formula weight: 505.559 / Formal charge: 0
Others

5y71
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y71
History
Create componentAug 24, 2017
Initial releaseJan 16, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / 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

CACTVS 3.385COc1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[CH](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C
OpenEye OEToolkits 2.0.6CN(C)C(=O)C1C(C2(C(C1O)(c3c(cc(cc3OC)OC)O2)O)c4ccc(cc4)OC)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C
OpenEye OEToolkits 2.0.6CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(c3c(cc(cc3OC)OC)O2)O)c4ccc(cc4)OC)c5ccccc5

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InChI

InChI 1.03InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1

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InChIKey

InChI 1.03DAPAQENNNINUPW-IDAMAFBJSA-N

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PDB entries

Showing all 1 items

PDB-5zc9:
Crystal structure of the human eIF4A1-ATP analog-RocA-polypurine RNA complex

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