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BioLiP

PDB CCD ID: JFU
Number of entries in BioLiP: 8
Chemical formula: C23 H23 F2 N5 O3 S
InChI: InChI=1S/C23H23F2N5O3S/c1-3-30-18-6-5-17(27-34(32,33)19-7-4-14(24)12-16(19)25)22-21(18)15(23(30)31)13-20(26-22)29-10-8-28(2)9-11-29/h4-7,12-13,27H,3,8-11H2,1-2H3
InChIKey: ZZUDTFPBUNVHFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2ccc(c3c2c(cc(n3)N4CCN(CC4)C)C1=O)NS(=O)(=O)c5ccc(cc5F)F
CACTVS 3.385CCN1C(=O)c2cc(nc3c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN(C)CC5
Name:~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
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)(download the PDF file).
  • 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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