BioLiP

PDB

BioLiP

PDB CCD ID:

EMN

Number of entries in BioLiP:

Chemical formula:

C10 H23 N O3

InChI:

InChI=1S/C10H23NO3/c1-9(6-13-5-4-12-3)7-14-8-10(2)11/h9-10H,4-8,11H2,1-3H3/t9-,10+/m1/s1

InChIKey:

ZLTQYKCRSAAZMB-ZJUUUORDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[C@H](COCCOC)COC[C@H](C)N
CACTVS 3.352	COCCOC[CH](C)COC[CH](C)N
CACTVS 3.352	COCCOC[C@@H](C)COC[C@H](C)N
OpenEye OEToolkits 1.7.0	CC(COCCOC)COCC(C)N

Name:

(2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}propan-2-amine

ZINC:

ZINC000058632447

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).