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BioLiP

PDB CCD ID: 4EW
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl F N9
InChI: InChI=1S/C20H19ClFN9/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20-28-30-31-29-20/h5-10,15-16H,1-4H2,(H,23,24)(H,25,26,27)(H,28,29,30,31)/t9-,10+,15-,16-/m0/s1
InChIKey: PBMXGNXNEBOBGM-UIHHKEIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)c6[nH]nnn6)F)Cl
CACTVS 3.385Fc1cnc(nc1N[CH]2C3CCC(CC3)[CH]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56
OpenEye OEToolkits 1.9.2c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)NC4C5CCC(C4c6[nH]nnn6)CC5)F)Cl
CACTVS 3.385Fc1cnc(nc1N[C@H]2C3CCC(CC3)[C@@H]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56
ACDLabs 12.01C1C6CCC(C1)C(Nc4c(cnc(c3c2cc(Cl)cnc2nc3)n4)F)C6c5nnnn5
Name:2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine
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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