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BioLiP

PDB CCD ID: P79
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N5 O4 S
InChI: InChI=1S/C24H29N5O4S/c1-24(2,3)20-15-21(29(27-20)16-22(30)28-10-12-34(32,33)13-11-28)26-23(31)25-19-9-8-17-6-4-5-7-18(17)14-19/h4-9,14-15H,10-13,16H2,1-3H3,(H2,25,26,31)
InChIKey: ZTXJXRZDKINTFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N4CC[S](=O)(=O)CC4)n1
ACDLabs 12.01O=S4(=O)CCN(C(=O)Cn3nc(cc3NC(=O)Nc2cc1ccccc1cc2)C(C)(C)C)CC4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)CC(=O)N2CCS(=O)(=O)CC2)NC(=O)Nc3ccc4ccccc4c3
Name:1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea
ChEMBL: CHEMBL1929210
ZINC: ZINC000034631879
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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