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BioLiP

PDB CCD ID: P78
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N3 O4 S2
InChI: InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-19(22(28)27-10-12-33(30,31)13-11-27)21(32-20)26-23(29)25-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29)
InChIKey: AKQQWIZLJKLJED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C)Nc4cc3ccccc3cc4
CACTVS 3.370CC(C)(C)c1sc(NC(=O)Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O)CC4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2ccc3ccccc3c2)C(=O)N4CCS(=O)(=O)CC4
Name:1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea
ChEMBL: CHEMBL1929196
ZINC: ZINC000035922339
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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