BioLiP

PDB

BioLiP

PDB CCD ID:

D9D

Number of entries in BioLiP:

Chemical formula:

C16 H24 N2 O6

InChI:

InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1

InChIKey:

QPKSUNGYGHKTGL-DGXTUMSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)CO
CACTVS 3.385	OCc1oc(CN[CH]2[CH]3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1
ACDLabs 12.01	OC2C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4
OpenEye OEToolkits 2.0.6	c1cc(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO
CACTVS 3.385	OCc1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)cc1

Name:

(1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-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).