BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPJ

Number of entries in BioLiP:

Chemical formula:

C19 H23 F3 N4 O

InChI:

InChI=1S/C19H23F3N4O/c1-3-26-8-4-5-14(11-26)23-17-7-6-15(24-25-17)18-12(2)9-13(10-16(18)27)19(20,21)22/h6-7,9-10,14,27H,3-5,8,11H2,1-2H3,(H,23,25)/t14-/m1/s1

InChIKey:

UVVZGYXCKGWWCC-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1CCC[CH](C1)Nc2ccc(nn2)c3c(C)cc(cc3O)C(F)(F)F
CACTVS 3.385	CCN1CCC[C@H](C1)Nc2ccc(nn2)c3c(C)cc(cc3O)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCN1CCC[C@H](C1)Nc2ccc(nn2)c3c(cc(cc3O)C(F)(F)F)C
OpenEye OEToolkits 2.0.7	CCN1CCCC(C1)Nc2ccc(nn2)c3c(cc(cc3O)C(F)(F)F)C

Name:

2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-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).