BioLiP

PDB

BioLiP

PDB CCD ID:

A3Y

Number of entries in BioLiP:

Chemical formula:

C19 H26 F3 N5 O2

InChI:

InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2/t14-/m0/s1

InChIKey:

XNJVLRJGPUMHDH-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)CO)C#N)C(F)(F)F
CACTVS 3.385	OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F
ACDLabs 12.01	N3(CCN(c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC3)CCO
OpenEye OEToolkits 2.0.6	c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C3)CO)C#N)C(F)(F)F
CACTVS 3.385	OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F

Name:

6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

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).