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BioLiP

PDB CCD ID: 3SN
Number of entries in BioLiP: 2
Chemical formula: C23 H28 F N3 O3 S
InChI: InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
InChIKey: PIGCNHMXDYACOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
ACDLabs 12.01O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C
OpenEye OEToolkits 1.9.2CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4
Name:N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
ChEMBL: CHEMBL3581529
ZINC: ZINC000147232193
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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