BioLiP

PDB

BioLiP

PDB CCD ID:

3XM

Number of entries in BioLiP:

Chemical formula:

C17 H19 N O4

InChI:

InChI=1S/C17H19NO4/c1-2-3-4-5-14(20)15-16(21)13(10-18-17(15)22)11-6-8-12(19)9-7-11/h6-10,19H,2-5H2,1H3,(H2,18,21,22)

InChIKey:

NUFZHWWYFUWCIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCC(=O)C1=C(C(=CNC1=O)c2ccc(cc2)O)O
CACTVS 3.385	CCCCCC(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2
ACDLabs 12.01	O=C(C1=C(O)C(=CNC1=O)c2ccc(O)cc2)CCCCC

Name:

3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one

ZINC:

ZINC000230506629

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).