BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGC

Number of entries in BioLiP:

Chemical formula:

C15 H29 N O3

InChI:

InChI=1S/C15H29NO3/c1-2-3-4-5-6-8-11-14(18)15(19)13-12(17)9-7-10-16(11)13/h11-15,17-19H,2-10H2,1H3/t11?,12-,13-,14-,15+/m1/s1

InChIKey:

WTMDVWSZYWIVEZ-CVFKAICRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCC[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)CCCN12
OpenEye OEToolkits 2.0.7	CCCCCCCC1[C@H]([C@H]([C@@H]2N1CCC[C@H]2O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCCC1C(C(C2N1CCCC2O)O)O
CACTVS 3.385	CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCCN12

Name:

swainsonine-configured alkyl indolizidine;
(1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

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).