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BioLiP

PDB CCD ID: P7A
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N3 O3 S2
InChI: InChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27)
InChIKey: VRPGNWGNMYKKMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1
ACDLabs 12.01O=S4(=O)CCN(c1sc(cc1NC(=O)Nc3c2ccccc2ccc3)C(C)(C)C)CC4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4
Name:1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
ChEMBL: CHEMBL1929207
ZINC: ZINC000038269617
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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