BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE1

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O4

InChI:

InChI=1S/C10H18N2O4/c11-7-6-5-15-10(16-6)8(9(7)13)12-1-3-14-4-2-12/h6-10,13H,1-5,11H2

InChIKey:

JBSAPHFJJWTFLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1COCCN1[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
CACTVS 3.385	N[C@H]1[C@H](O)[C@H]([C@H]2OC[C@@H]1O2)N3CCOCC3
CACTVS 3.385	N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCOCC3
OpenEye OEToolkits 2.0.7	C1COCCN1C2C(C(C3COC2O3)N)O

Name:

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

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).