BioLiP

PDB

BioLiP

PDB CCD ID:

7Z8

Number of entries in BioLiP:

Chemical formula:

C16 H33 N O6

InChI:

InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1

InChIKey:

GCRLIVCNZWDCDE-SJXGUFTOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
CACTVS 3.385	CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
CACTVS 3.385	CCCCCCCCC(=O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO

Name:

N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide;
MEGA-9

ZINC:

ZINC000071788570

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).