BioLiP

PDB

BioLiP

PDB CCD ID:

3U9

Number of entries in BioLiP:

Chemical formula:

C17 H18 F N5 O2

InChI:

InChI=1S/C17H18FN5O2/c1-10(13-7-12(18)4-5-15(13)24-3)25-16-6-11(8-20-17(16)19)14-9-21-22-23(14)2/h4-10H,1-3H3,(H2,19,20)/t10-/m1/s1

InChIKey:

GXUFIECYEKHMLD-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H](c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C
ACDLabs 12.01	Fc1cc(c(OC)cc1)C(Oc2cc(cnc2N)c3cnnn3C)C
CACTVS 3.385	COc1ccc(F)cc1[CH](C)Oc2cc(cnc2N)c3cnnn3C
CACTVS 3.385	COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N)c3cnnn3C
OpenEye OEToolkits 1.7.6	CC(c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C

Name:

3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine

ChEMBL:

CHEMBL3286808

ZINC:

ZINC000098208469

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).