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BioLiP Library

PDB CCD ID: 4UA
Number of entries in BioLiP: 1
Chemical formula: C29 H35 N3 O4 S
InChI: InChI=1S/C29H35N3O4S/c1-22-9-12-24(13-10-22)20-30-28(33)32-17-15-29(16-18-32,25-7-5-4-6-8-25)21-31-37(34,35)27-19-23(2)11-14-26(27)36-3/h4-14,19,31H,15-18,20-21H2,1-3H3,(H,30,33)
InChIKey: ASTQWJGBKMEGSZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(ccc3OC)C)c4ccccc4
CACTVS 3.385COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4
Name:4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-4-phenyl-N-(p-tolylmethyl)piperidine-1-carboxamide
ZINC: ZINC000230472268
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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