BioLiP

PDB

BioLiP

PDB CCD ID:

JRS

Number of entries in BioLiP:

Chemical formula:

C21 H29 F N4 O

InChI:

InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20-/m0/s1

InChIKey:

NESZTSPBRDBHCW-PXNSSMCTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F
ACDLabs 12.01	Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0	Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F
CACTVS 3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1
CACTVS 3.370	Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1

Name:

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

ChEMBL:

CHEMBL1233765

ZINC:

ZINC000040977389

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).