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- ChemComp-KRC: (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: KRC
NameName: (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide

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Chemical information

Composition
Formula: C30H27NO7 / Number of atoms: 65 / Formula weight: 513.538 / Formal charge: 0
Others

3b1m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KRC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B1M
History
Create componentJul 13, 2011
External linksUniChem / ChemSpider / 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(NCc2c1ccccc1ccc2CC)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
CACTVS 3.370CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C]45C)O
OpenEye OEToolkits 1.7.2CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC

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SMILES CANONICAL

CACTVS 3.370CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O
OpenEye OEToolkits 1.7.2CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC

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InChI

InChI 1.03InChI=1S/C30H27NO7/c1-5-16-10-11-17-8-6-7-9-18(17)19(16)14-31-29(36)25-22(37-4)12-21(34)26-27(25)38-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1

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InChIKey

InChI 1.03CCHJJXMWNNECOU-SSEXGKCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
OpenEye OEToolkits 1.7.2(9aS)-8-ethanoyl-N-[(2-ethylnaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3b1m:
Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator Cerco-A

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