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BioLiP

PDB CCD ID: 8WN
Number of entries in BioLiP: 2
Chemical formula: C27 H30 N6 O5 S
InChI: InChI=1S/C27H30N6O5S/c1-3-39(37,38)30-23-7-5-4-6-21(23)19-8-10-20(11-9-19)25(34)32-14-12-27(36,13-15-32)17-33-18-28-24-22(26(33)35)16-29-31(24)2/h4-11,16,18,30,36H,3,12-15,17H2,1-2H3
InChIKey: RLNXXNBZMTXHGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(CC3)(CN4C=Nc5c(cnn5C)C4=O)O
Name:~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
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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