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BioLiP

PDB CCD ID: Y2P
Number of entries in BioLiP: 4
Chemical formula: C29 H27 F5 N6 O4
InChI: InChI=1S/C29H27F5N6O4/c1-16(29(32,33)34)39(12-17-3-6-20(30)7-4-17)25(42)15-40-26(43)28(37-27(40)44)10-23(31)21-9-18(5-8-22(21)28)19-11-36-38(13-19)14-24(41)35-2/h3-9,11,13,16,23H,10,12,14-15H2,1-2H3,(H,35,41)(H,37,44)/t16-,23+,28-/m0/s1
InChIKey: SWXCHCQCWFXILM-DAXQEMQKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)F)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)C(F)(F)F)C4=O
Name:2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide
ChEMBL: CHEMBL4787599
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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