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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: CEK
Number of entries in BioLiP: 1
Chemical formula: C28 H23 N O7
InChI: InChI=1S/C28H23NO7/c1-14(30)22-18(31)12-21-28(2,26(22)33)24-19(32)11-20(35-3)23(25(24)36-21)27(34)29-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-12,31-32H,13H2,1-3H3,(H,29,34)/t28-/m1/s1
InChIKey: GHOGOLYMMHFNIT-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
CACTVS 3.352COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cccc5ccccc45
OpenEye OEToolkits 1.7.0CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
CACTVS 3.352COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45
Name:(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide;
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carbox amide
ChEMBL: CHEMBL1231733
ZINC: ZINC000034985333

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).
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