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BioLiP

PDB CCD ID: UT5
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O2
InChI: InChI=1S/C20H21FN4O2/c1-11(26)23-14-5-3-12(9-14)19-24-18-16(7-8-22-20(18)25-19)15-6-4-13(21)10-17(15)27-2/h4,6-8,10,12,14H,3,5,9H2,1-2H3,(H,23,26)(H,22,24,25)/t12-,14-/m1/s1
InChIKey: KPPLCUYUCVJBTH-TZMCWYRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1CCC(C1)c2[nH]c3c(ccnc3n2)c4ccc(cc4OC)F
CACTVS 3.385COc1cc(F)ccc1c2ccnc3nc([nH]c23)[C@@H]4CC[C@H](C4)NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CC[C@H](C1)c2[nH]c3c(ccnc3n2)c4ccc(cc4OC)F
CACTVS 3.385COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]4CC[CH](C4)NC(C)=O
Name:N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide;
~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide
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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