BioLiP

PDB

BioLiP

PDB CCD ID:

Y50

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O4

InChI:

InChI=1S/C22H23NO4/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14/h5-13H,23H2,1-4H3/b8-5+

InChIKey:

IUIOXMRMRADSKI-VMPITWQZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N
OpenEye OEToolkits 2.0.6	CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3ccc(c(c3)N)OC)OC)C
CACTVS 3.385	COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N
OpenEye OEToolkits 2.0.6	CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(c(c3)N)OC)OC)C

Name:

E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one

ChEMBL:

CHEMBL3338195

ZINC:

ZINC000205663719

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).