BioLiP

PDB

BioLiP

PDB CCD ID:

6ZY

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O4

InChI:

InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3

InChIKey:

SHGFQSFSJDFZLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4
ACDLabs 12.01	C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O2)cc4c(c3)c(c(o4)C)C)C
OpenEye OEToolkits 2.0.5	Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C

Name:

2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one

ChEMBL:

CHEMBL1335126

ZINC:

ZINC000004743756

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).