BioLiP

PDB

BioLiP

PDB CCD ID:

B0L

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O3

InChI:

InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1

InChIKey:

YJRUCHHILBSMDC-GGXDDXSJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(C(=CNC1=O)c2ccccc2)O
OpenEye OEToolkits 2.0.6	CC=CC=CCCCC(C)C(=O)C1=C(C(=CNC1=O)c2ccccc2)O
CACTVS 3.385	CC=CC=CCCC[CH](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2
CACTVS 3.385	C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2
ACDLabs 12.01	c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O

Name:

4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one

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).