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BioLiP

PDB CCD ID: VMH
Number of entries in BioLiP: 2
Chemical formula: C29 H24 F6 N4 O2
InChI: InChI=1S/C29H24F6N4O2/c1-38(2)27(41)25(19-5-4-6-21(15-19)29(33,34)35)37-26(40)23-16-18(24-13-14-36-39(24)3)9-12-22(23)17-7-10-20(11-8-17)28(30,31)32/h4-16,25H,1-3H3,(H,37,40)/t25-/m0/s1
InChIKey: KNKLXKBJJSPVFJ-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(ccn1)c2ccc(c(c2)C(=O)NC(c3cccc(c3)C(F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[CH](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F
ACDLabs 12.01Cn1nccc1c1cc(C(=O)NC(c2cccc(c2)C(F)(F)F)C(=O)N(C)C)c(cc1)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cn1c(ccn1)c2ccc(c(c2)C(=O)N[C@@H](c3cccc(c3)C(F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F
Name:(4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
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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