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BioLiP Library

PDB CCD ID: XMV
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4
ACDLabs 12.01C1N(C(CCCC)CN(C1=O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc4)C#N
CACTVS 3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7CCCC[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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