BioLiP

PDB

BioLiP

PDB CCD ID:

AXW

Number of entries in BioLiP:

Chemical formula:

C20 H27 F N4 O

InChI:

InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1

InChIKey:

PMZVISPCVPVOFN-QFBILLFUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3F)c1
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3F
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3F
CACTVS 3.370	Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3F)c1

Name:

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

ChEMBL:

CHEMBL1956738

ZINC:

ZINC000073311288

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).