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BioLiP

PDB CCD ID: 349
Number of entries in BioLiP: 1
Chemical formula: C24 H21 F3 N6 O3 S
InChI: InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,29,30,32)
InChIKey: TWFBJYGVNVQOCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1NCc4ccccc4[S](=O)(=O)N5CCCC5
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5
ACDLabs 10.04O=S(=O)(c1ccccc1CNc2nc(ncc2C(F)(F)F)NC=4C=CC3=NC(=O)C=C3C=4)N5CCCC5
Name:5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one
ZINC: ZINC000058638451
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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