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BioLiP

PDB CCD ID: 0WH
Number of entries in BioLiP: 1
Chemical formula: C24 H20 F3 N5 O
InChI: InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(ncnc4n(c5)C)N
Name:1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
ChEMBL: CHEMBL2171124
ZINC: ZINC000095550949
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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