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BioLiP

PDB CCD ID: WX0
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F3 N5 O
InChI: InChI=1S/C23H22F3N5O/c1-13-9-22(10-13,21-29-27-12-31(21)3)15-6-4-5-14(7-15)16-8-17-18(23(24,25)26)11-30(2)19(17)28-20(16)32/h4-8,11-13H,9-10H2,1-3H3,(H,28,32)/t13-,22+
InChIKey: QPXAPWFYSQHTAQ-NHPVSCMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C)C(F)(F)F)c5nncn5C
CACTVS 3.385C[CH]1C[C](C1)(c2cccc(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nncn5C
CACTVS 3.385C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nncn5C
Name:1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
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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