BioLiP

PDB

BioLiP

PDB CCD ID:

GWH

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N5 O3 S

InChI:

InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1

InChIKey:

CNOPXBIRDNNWIV-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C
ACDLabs 12.01	O=S(=O)(c1cccc(c1)c4cc(OC(c2cc(F)ccc2N3NC=CN3)C)c(nc4)N)C
CACTVS 3.385	C[C@@H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
OpenEye OEToolkits 1.7.6	C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C
CACTVS 3.385	C[CH](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4

Name:

3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine

ZINC:

ZINC000103543982

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).