BioLiP

PDB

BioLiP

PDB CCD ID:

F56

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O3

InChI:

InChI=1S/C15H21NO3/c1-4-5-6-10(2)9-11(3)14(18)13-12(17)7-8-16-15(13)19/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,16,17,19)/b5-4+/t10-,11-/m0/s1

InChIKey:

XOAZFUVQLCZQIQ-NNOMMRTBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C\C=C\C[C@H](C)C[C@H](C)C(=O)C1=C(O)C=CNC1=O
OpenEye OEToolkits 2.0.7	C/C=C/C[C@H](C)C[C@H](C)C(=O)C1=C(C=CNC1=O)O
OpenEye OEToolkits 2.0.7	CC=CCC(C)CC(C)C(=O)C1=C(C=CNC1=O)O
CACTVS 3.385	CC=CC[CH](C)C[CH](C)C(=O)C1=C(O)C=CNC1=O

Name:

3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one

ChEMBL:

CHEMBL4764586

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).