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BioLiP Library

PDB CCD ID: R83
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N3 O5 S
InChI: InChI=1S/C22H29N3O5S/c1-16(26)24-18-13-22(21(30-3)14-20(18)29-2)31(27,28)23-15-17-9-5-6-10-19(17)25-11-7-4-8-12-25/h5-6,9-10,13-14,23H,4,7-8,11-12,15H2,1-3H3,(H,24,26)
InChIKey: LDJDHSINBFNMFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2ccccc2N3CCCCC3
CACTVS 3.385COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3
ACDLabs 12.01O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCCCC3)C
Name:N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide
ChEMBL: CHEMBL1951180
ZINC: ZINC000073293836
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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