BioLiP

PDB

BioLiP

PDB CCD ID:

N3Z

Number of entries in BioLiP:

Chemical formula:

C23 H25 N O5

InChI:

InChI=1S/C23H25NO5/c1-12-11-29-19-10-16-17(9-15(12)19)21-14(6-7-18(16)24-13(2)25)8-20(26-3)22(27-4)23(21)28-5/h8-10,18H,1,6-7,11H2,2-5H3,(H,24,25)/t18-/m0/s1

InChIKey:

DQVCQNGCZCOGHU-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc4c(c3)C(=C)CO4)OC)OC)OC
CACTVS 3.385	COc1cc2CC[CH](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC
CACTVS 3.385	COc1cc2CC[C@H](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC
OpenEye OEToolkits 2.0.7	CC(=O)NC1CCc2cc(c(c(c2-c3c1cc4c(c3)C(=C)CO4)OC)OC)OC

Name:

~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide

ChEMBL:

CHEMBL4800456

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).