BioLiP

PDB

BioLiP

PDB CCD ID:

AM3

Number of entries in BioLiP:

Chemical formula:

C15 H28 N2 O5

InChI:

InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11+,12+,13-,14+/m1/s1

InChIKey:

QJILQIWQVOAQBB-FOERHGQSSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC
CACTVS 3.352	CCCCCCCCN=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
OpenEye OEToolkits 1.6.1	CCCCCCCC/N=C\1/N2[C@H](CO1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
CACTVS 3.352	CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
OpenEye OEToolkits 1.6.1	CCCCCCCCN=C1N2C(CO1)C(C(C(C2O)O)O)O

Name:

(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

DrugBank:

DB07367

ZINC:

ZINC000038377610

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).