BioLiP

PDB

BioLiP

PDB CCD ID:

JI3

Number of entries in BioLiP:

Chemical formula:

C20 H28 Cl N5

InChI:

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

InChIKey:

JDRSQGJWTVRNGM-QFBILLFUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl
CACTVS 3.341	Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)cc3)c1
OpenEye OEToolkits 1.5.0	Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCc3ccc(cc3)Cl
CACTVS 3.341	Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc3ccc(Cl)cc3)c1
ACDLabs 10.04	Clc1ccc(cc1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C

Name:

N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE

ChEMBL:

CHEMBL474637

DrugBank:

DB08018

ZINC:

ZINC000039036155

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).