BioLiP

PDB

BioLiP

PDB CCD ID:

4PF

Number of entries in BioLiP:

Chemical formula:

C9 H21 N O3

InChI:

InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1

InChIKey:

QZWPAMVDKNPIHV-RKDXNWHRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCO[CH](C)COC[CH](C)N
OpenEye OEToolkits 1.9.2	CC(COCC(C)OCCOC)N
CACTVS 3.385	COCCO[C@H](C)COC[C@@H](C)N
OpenEye OEToolkits 1.9.2	C[C@H](COC[C@@H](C)OCCOC)N
ACDLabs 12.01	COCCOC(C)COCC(C)N

Name:

(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine

ZINC:

ZINC000143891001

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).