BioLiP

PDB

BioLiP

PDB CCD ID:

XMY

Number of entries in BioLiP:

Chemical formula:

C26 H28 Br F3 N4 O2

InChI:

InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1

InChIKey:

GQAHQWQDBPUSHR-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
CACTVS 3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
CACTVS 3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
ACDLabs 12.01	C2C(=O)N(c1cccc(c1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4

Name:

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

ChEMBL:

CHEMBL5182445

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).