BioLiP

PDB

BioLiP

PDB CCD ID:

JI5

Number of entries in BioLiP:

Chemical formula:

C21 H30 F N5

InChI:

InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1

InChIKey:

PUOKPLCASUFBAN-XLIONFOSSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1
ACDLabs 11.02	Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0	Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(c3)F
CACTVS 3.352	Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1
OpenEye OEToolkits 1.7.0	Cc1cc(nc(c1)N)CC2CNCC2NCCNCCc3cccc(c3)F

Name:

N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride

ChEMBL:

CHEMBL594682

ZINC:

ZINC000040943285

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).