BioLiP

PDB

BioLiP

PDB CCD ID:

3IZ

Number of entries in BioLiP:

Chemical formula:

C12 H27 N O4

InChI:

InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1

InChIKey:

JAVLCTSZYWYEEE-IJLUTSLNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](CO[C@H](C)CO[C@H](C)COCCOC)N
CACTVS 3.385	COCCOC[C@@H](C)OC[C@@H](C)OC[C@@H](C)N
CACTVS 3.385	COCCOC[CH](C)OC[CH](C)OC[CH](C)N
OpenEye OEToolkits 2.0.7	CC(COC(C)COC(C)COCCOC)N

Name:

(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine

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).