BioLiP

PDB

BioLiP

PDB CCD ID:

D2L

Number of entries in BioLiP:

Chemical formula:

C26 H51 N O4 S

InChI:

InChI=1S/C26H51NO4S/c1-7-11-23(9-3)19-25-20-24(18-22(6)27(25)15-16-28)14-17-32(29,30)31-26(10-4)13-12-21(5)8-2/h16,21-26H,7-15,17-20H2,1-6H3/t21-,22-,23+,24+,25+,26-/m1/s1

InChIKey:

KIJFPQMAPUEGBO-GBYFVPISSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@H](CC)C[C@H]1C[C@H](C[C@H](N1CC=O)C)CCS(=O)(=O)O[C@H](CC)CC[C@H](C)CC
CACTVS 3.385	CCC[C@H](CC)C[C@H]1C[C@@H](CC[S](=O)(=O)O[C@H](CC)CC[C@H](C)CC)C[C@@H](C)N1CC=O
OpenEye OEToolkits 2.0.7	CCCC(CC)CC1CC(CC(N1CC=O)C)CCS(=O)(=O)OC(CC)CCC(C)CC
CACTVS 3.385	CCC[CH](CC)C[CH]1C[CH](CC[S](=O)(=O)O[CH](CC)CC[CH](C)CC)C[CH](C)N1CC=O

Name:

[(3R,6R)-6-methyloctan-3-yl] 2-[(2S,4S,6R)-2-[(2S)-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate

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).