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BioLiP

PDB CCD ID: XOH
Number of entries in BioLiP: 2
Chemical formula: C26 H28 F2 N8 O5
InChI: InChI=1S/C26H28F2N8O5/c1-15-20(35-41-34-15)14-32-25(37)17-13-31-24-22(17)21(3-5-29-24)40-23-18(27)11-16(12-19(23)28)33-26(38)30-4-2-6-36-7-9-39-10-8-36/h3,5,11-13H,2,4,6-10,14H2,1H3,(H,29,31)(H,32,37)(H2,30,33,38)
InChIKey: SENYRIRBXVWYED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCCN5CCOCC5)F
CACTVS 3.385Cc1nonc1CNC(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN5CCOCC5)cc4F)c23
Name:4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
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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