BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE2

Number of entries in BioLiP:

Chemical formula:

C12 H21 N3 O4

InChI:

InChI=1S/C12H21N3O4/c1-7(16)14-2-4-15(5-3-14)10-11(17)9(13)8-6-18-12(10)19-8/h8-12,17H,2-6,13H2,1H3/t8-,9-,10-,11?,12-/m1/s1

InChIKey:

SMKPDPYRSRUSLD-JIPOKYKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCN(CC1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3
CACTVS 3.385	CC(=O)N1CCN(CC1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)C2C(C(C3COC2O3)N)O
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O

Name:

1-[4-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone

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).