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BioLiP Library

PDB CCD ID: 54B
Number of entries in BioLiP: 2
Chemical formula: C26 H26 F3 N9 O3 S
InChI: InChI=1S/C26H26F3N9O3S/c1-3-30-24(39)34-20-7-17(23-33-19(12-42-23)26(27,28)29)18(9-31-20)16-6-13(22-35-36-25(40)41-22)8-32-21(16)38-14-4-5-15(38)11-37(2)10-14/h6-9,12,14-15H,3-5,10-11H2,1-2H3,(H,36,40)(H2,30,31,34,39)/t14-,15+
InChIKey: IDALGTCHRLCQSK-GASCZTMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2N3C4CCC3CN(C4)C)C5=NNC(=O)O5)c6nc(cs6)C(F)(F)F
CACTVS 3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[C@H]5CC[C@@H]4CN(C)C5)C6=NNC(=O)O6
CACTVS 3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=O)O6
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2N3[C@@H]4CC[C@H]3CN(C4)C)C5=NNC(=O)O5)c6nc(cs6)C(F)(F)F
Name:1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]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)(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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