BioLiP

PDB

BioLiP

PDB CCD ID:

D9M

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O4

InChI:

InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/m1/s1

InChIKey:

RCXMXLJCXLGFHQ-DGXTUMSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4
CACTVS 3.385	O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4
CACTVS 3.385	O[CH]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N4CCOCC4
ACDLabs 12.01	O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4
OpenEye OEToolkits 2.0.6	c1cnccc1CNC2C3COC(O3)C(C2O)N4CCOCC4

Name:

(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

ZINC:

ZINC000012484038

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).