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BioLiP

PDB CCD ID: 3LZ
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N5 O2 S
InChI: InChI=1S/C19H19N5O2S/c1-3-14-15(7-6-10-21-14)26-16-11-13(27-17-8-4-5-9-22-17)12-23-18(16)24-19(25)20-2/h4-12H,3H2,1-2H3,(H2,20,23,24,25)
InChIKey: PIGWQTQWPKNWHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC)Nc3ncc(Sc1ncccc1)cc3Oc2cccnc2CC
OpenEye OEToolkits 1.7.6CCc1c(cccn1)Oc2cc(cnc2NC(=O)NC)Sc3ccccn3
CACTVS 3.385CCc1ncccc1Oc2cc(Sc3ccccn3)cnc2NC(=O)NC
Name:1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl)pyridin-2-yl}-3-methylurea
ChEMBL: CHEMBL3338060
ZINC: ZINC000213030251
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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