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BioLiP

PDB CCD ID: YCU
Number of entries in BioLiP: 7
Chemical formula: C17 H23 N5 O6 S2
InChI: InChI=1S/C17H23N5O6S2/c1-10-7-15(29-12(10)5-6-27-3)30(25,26)22-17(24)21-14-9-11(28-4)8-13(19-14)20-16(23)18-2/h7-9H,5-6H2,1-4H3,(H4,18,19,20,21,22,23,24)
InChIKey: ISWOCAVPQAAWOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
OpenEye OEToolkits 1.6.1Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC
Name:1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA;
RO5207315
ChEMBL: CHEMBL1738935
ZINC: ZINC000066156879
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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