BioLiP

PDB

BioLiP

PDB CCD ID:

XO1

Number of entries in BioLiP:

Chemical formula:

C27 H27 F4 N5 O2

InChI:

InChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1

InChIKey:

WRNSPFWIUHUJNC-QFIPXVFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(C#N)c(c3)F)cc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F
CACTVS 3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4
CACTVS 3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4

Name:

4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile

ChEMBL:

CHEMBL5189765

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).