BioLiP

PDB

BioLiP

PDB CCD ID:

KJN

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O

InChI:

InChI=1S/C12H18N2O/c1-14(2)12(15)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9,13H2,1-2H3/p+1/t11-/m1/s1

InChIKey:

QEESVUFHIWOBTA-LLVKDONJSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C(CCc1ccccc1)[NH3+]
CACTVS 3.385	CN(C)C(=O)[CH]([NH3+])CCc1ccccc1
OpenEye OEToolkits 2.0.7	CN(C)C(=O)[C@@H](CCc1ccccc1)[NH3+]
CACTVS 3.385	CN(C)C(=O)[C@H]([NH3+])CCc1ccccc1

Name:

[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium

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).