BioLiP

PDB

BioLiP

PDB CCD ID:

6XZ

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O5

InChI:

InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3

InChIKey:

NSCKGTDRMZINFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O
CACTVS 3.385	COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34

Name:

4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one

ZINC:

ZINC000054219977

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).