BioLiP

PDB

BioLiP

PDB CCD ID:

KBR

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O3

InChI:

InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3/t10-,11+/m1/s1

InChIKey:

QLHULAHOXSSASE-MNOVXSKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCC(C)OC(=O)N1CCCCC1CCO
CACTVS 3.385 OpenEye OEToolkits 2.0.4	CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO
CACTVS 3.385	CC[CH](C)OC(=O)N1CCCC[CH]1CCO

Name:

Icaridin;
Picaridin;
Bayrepel;
KBR 3023

ZINC:

ZINC000005922359

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).