BioLiP

PDB

BioLiP

PDB CCD ID:

CEK

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
CACTVS 3.352	COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cccc5ccccc45
OpenEye OEToolkits 1.7.0	CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
CACTVS 3.352	COc1cc(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, Lydia 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).