BioLiP

PDB

BioLiP

PDB CCD ID:

CCD

Number of entries in BioLiP:

Chemical formula:

C8 H20 N O

InChI:

InChI=1S/C8H20NO/c1-8(10)6-5-7-9(2,3)4/h8,10H,5-7H2,1-4H3/q+1/t8-/m1/s1

InChIKey:

HSBSNRZAOXKTSK-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](O)CCC[N+](C)(C)C
ACDLabs 10.04	OC(C)CCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0	C[C@H](CCC[N+](C)(C)C)O
OpenEye OEToolkits 1.5.0	CC(CCC[N+](C)(C)C)O
CACTVS 3.341	C[C@@H](O)CCC[N+](C)(C)C

Name:

(4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM

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).