BioLiP

PDB

BioLiP

PDB CCD ID:

KJF

Number of entries in BioLiP:

Chemical formula:

C14 H21 N2 O

InChI:

InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1

InChIKey:

WCADMWMQCHZJOA-CYBMUJFWSA-O

SMILES:

Software	SMILES
CACTVS 3.385	[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
CACTVS 3.385	[NH3+][C@H](CCc1ccccc1)C(=O)N2CCCC2
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CC[C@H](C(=O)N2CCCC2)[NH3+]
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CCC(C(=O)N2CCCC2)[NH3+]

Name:

[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-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).