BioLiP

PDB

BioLiP

PDB CCD ID:

JI7

Number of entries in BioLiP:

Chemical formula:

C20 H28 Cl N5

InChI:

InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1

InChIKey:

VWCMAGONQJHIJZ-LPHOPBHVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.341	Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(Cl)c3)c1
CACTVS 3.341	Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc3cccc(Cl)c3)c1
OpenEye OEToolkits 1.5.0	Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3cccc(c3)Cl
OpenEye OEToolkits 1.5.0	Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2NCCNCc3cccc(c3)Cl

Name:

N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine;
(+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine

ChEMBL:

CHEMBL526688

DrugBank:

DB08019

ZINC:

ZINC000039036704

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).