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BioLiP

PDB CCD ID: XOZ
Number of entries in BioLiP: 2
Chemical formula: C20 H17 F2 N5 O3 S
InChI: InChI=1S/C20H17F2N5O3S/c1-29-5-4-25-20(28)27-11-6-13(21)18(14(22)7-11)30-15-2-3-24-19-17(15)12(8-26-19)16-9-23-10-31-16/h2-3,6-10H,4-5H2,1H3,(H,24,26)(H2,25,27,28)
InChIKey: GESKELIKUUWDIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCNC(=O)Nc1cc(c(c(c1)F)Oc2ccnc3c2c(c[nH]3)c4cncs4)F
CACTVS 3.385COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4scnc4)c23)c(F)c1
Name:1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
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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