BioLiP

PDB

BioLiP

PDB CCD ID:

P12

Number of entries in BioLiP:

Chemical formula:

C16 H29 N5 O2

InChI:

InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2

InChIKey:

XWWAFELYNPUCDX-UHFFFAOYSA-P

SMILES:

Software	SMILES
ACDLabs 10.04	[N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH3+])CC2
OpenEye OEToolkits 1.5.0	[H]N=C(N)N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC
CACTVS 3.341	COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC

Name:

4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM;
RBT205 INHIBITOR

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).