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BioLiP

PDB CCD ID: NN7
Number of entries in BioLiP: 1
Chemical formula: C25 H27 F N4 O2 S
InChI: InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2cnn3c4ccc(F)cc4
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)S(=O)(=O)NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C
CACTVS 3.385C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
CACTVS 3.385C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
Name:N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide
ChEMBL: CHEMBL3261407
ZINC: ZINC000043152877
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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