BioLiP

PDB

BioLiP

PDB CCD ID:

XMV

Number of entries in BioLiP:

Chemical formula:

C27 H28 F3 N5 O2

InChI:

InChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1

InChIKey:

VSMQDFPGHHELTG-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4
ACDLabs 12.01	C1N(C(CCCC)CN(C1=O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc4)C#N
CACTVS 3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F

Name:

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

ChEMBL:

CHEMBL5209874

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).