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BioLiP

PDB CCD ID: 622
Number of entries in BioLiP: 1
Chemical formula: C21 H19 F2 N5 O
InChI: InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F
CACTVS 3.385COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
ACDLabs 12.01c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
Name:6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
ChEMBL: CHEMBL3639728
ZINC: ZINC000117429781
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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