BioLiP

PDB

BioLiP

PDB CCD ID:

DXW

Number of entries in BioLiP:

Chemical formula:

C18 H26 N4 O2

InChI:

InChI=1S/C18H26N4O2/c1-13-7-15(22-18(19)8-13)9-14-10-21-12-17(14)24-6-4-20-11-16-3-2-5-23-16/h2-3,5,7-8,14,17,20-21H,4,6,9-12H2,1H3,(H2,19,22)/t14-,17+/m0/s1

InChIKey:

JGPWHIBNRITPFL-WMLDXEAASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccco3
ACDLabs 12.01	n1c(N)cc(cc1CC3CNCC3OCCNCc2occc2)C
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccco3
CACTVS 3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3occc3)c1
CACTVS 3.370	Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3occc3)c1

Name:

6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

ChEMBL:

CHEMBL1956741

ZINC:

ZINC000073309998

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).