BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEH

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3

InChI:

InChI=1S/C9H18N2O3/c10-7-6-14-8(9(7)12)5-11-1-3-13-4-2-11/h7-9,12H,1-6,10H2/t7-,8?,9+/m0/s1

InChIKey:

XZGYTFGXECDMCE-UBGVJBJISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1COCCN1CC2C(C(CO2)N)O
OpenEye OEToolkits 2.0.7	C1COCCN1C[C@H]2[C@@H]([C@H](CO2)N)O
CACTVS 3.385	N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O
CACTVS 3.385	N[CH]1CO[CH](CN2CCOCC2)[CH]1O

Name:

(2~{S},3~{R},4~{S})-4-azanyl-2-(morpholin-4-ylmethyl)oxolan-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).