BioLiP

PDB

BioLiP

PDB CCD ID:

DIK

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O4

InChI:

InChI=1S/C18H23NO4/c1-13(2)12-16(20)11-8-14-6-9-15(10-7-14)19-17(21)4-3-5-18(22)23/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,21)(H,22,23)

InChIKey:

SZAPYZUSRJAHQP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C
CACTVS 3.341	CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
ACDLabs 10.04	O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/C)C

Name:

5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid

ZINC:

ZINC000058638408

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).