BioLiP

PDB

BioLiP

PDB CCD ID:

F5F

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O2

InChI:

InChI=1S/C15H21NO2/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16-15(14)18/h4-6,9-11,13H,1,7-8H2,2-3H3,(H2,16,17,18)/t9-,10+,11-,13-/m1/s1

InChIKey:

SWIJWROLKBJDFO-LSCVPOLPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@@H]([C@H]([C@@H](C1)C=C)C2=C(C=CNC2=O)O)C
OpenEye OEToolkits 2.0.7	CC1CC(C(C(C1)C=C)C2=C(C=CNC2=O)O)C
CACTVS 3.385	C[CH]1C[CH](C)[CH]([CH](C1)C=C)C2=C(O)C=CNC2=O
CACTVS 3.385	C[C@@H]1C[C@H](C)[C@H]([C@@H](C1)C=C)C2=C(O)C=CNC2=O

Name:

3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one

ZINC:

ZINC000473132466

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).