BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLR

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N4 O

InChI:

InChI=1S/C17H19F3N4O/c1-24-8-2-3-12(10-24)21-16-7-6-14(22-23-16)13-5-4-11(9-15(13)25)17(18,19)20/h4-7,9,12,25H,2-3,8,10H2,1H3,(H,21,23)/t12-/m1/s1

InChIKey:

CDQFNDRUBJQABO-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN1CCCC(C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F
CACTVS 3.385	CN1CCC[CH](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CN1CCC[C@H](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F
ACDLabs 14.52	CN1CCCC(Nc2ccc(nn2)c2ccc(cc2O)C(F)(F)F)C1

Name:

(2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol

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).