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BioLiP

PDB CCD ID: XNR
Number of entries in BioLiP: 2
Chemical formula: C25 H31 F2 N3 O3 S
InChI: InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1
InChIKey: BARSGQAUTAPATR-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4
CACTVS 3.385C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C
CACTVS 3.385C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4CCCC4
Name:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
ChEMBL: CHEMBL5284779
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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