BioLiP

PDB

BioLiP

PDB CCD ID:

V9M

Number of entries in BioLiP:

Chemical formula:

C15 H32 N O2

InChI:

InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1

InChIKey:

OJDKVOGMPHTYGS-STQMWFEESA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](CC[NH+](C)[C@@H](C(C)C)C(=O)O)CC(C)(C)C
CACTVS 3.385	CC(C)[CH]([NH+](C)CC[CH](C)CC(C)(C)C)C(O)=O
CACTVS 3.385	CC(C)[C@H]([NH+](C)CC[C@H](C)CC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)[NH+](C)CCC(C)CC(C)(C)C
ACDLabs 12.01	C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O

Name:

(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-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).