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BioLiP

PDB CCD ID: XN4
Number of entries in BioLiP: 1
Chemical formula: C26 H28 Cl F3 N4 O2
InChI: InChI=1S/C26H28ClF3N4O2/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: POBHWQSJZMJUAH-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
ACDLabs 12.01c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F
Name:(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
ChEMBL: CHEMBL5171383
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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