BioLiP

PDB

BioLiP

PDB CCD ID:

3IK

Number of entries in BioLiP:

Chemical formula:

C15 H33 N O5

InChI:

InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1

InChIKey:

JXGRSFWTZMOYKY-BARDWOONSA-N

SMILES:

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

Name:

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