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BioLiP

PDB CCD ID: 3SX
Number of entries in BioLiP: 2
Chemical formula: C24 H33 N3 O3 S
InChI: InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(=O)C)S(=O)(=O)Cc3ccccc3
ACDLabs 12.01O=C(N3CCN(c1ccc(cc1)CN(CC(C)C)S(=O)(=O)Cc2ccccc2)CC3)C
CACTVS 3.385CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)Cc3ccccc3
Name:N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
ChEMBL: CHEMBL3317833
ZINC: ZINC000222072750
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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