BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGB

Number of entries in BioLiP:

Chemical formula:

C14 H27 N2 O4

InChI:

InChI=1S/C14H26N2O4/c1-2-3-4-7-15-14(20)11-13(19)12(18)10-9(17)6-5-8-16(10)11/h9-13,17-19H,2-8H2,1H3,(H,15,20)/p+1/t9-,10-,11+,12+,13-/m1/s1

InChIKey:

SVMAJDSAUQKGEG-NAWOPXAZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H]2[NH+]1CCC[C@H]2O)O)O
OpenEye OEToolkits 2.0.7	CCCCCNC(=O)C1C(C(C2[NH+]1CCCC2O)O)O
CACTVS 3.385	CCCCCNC(=O)[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCC[NH+]12
CACTVS 3.385	CCCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)CCC[NH+]12

Name:

amide modified swainsonine-configured alkyl indolizidine;
(1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide

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).