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BioLiP

PDB CCD ID: ZWE
Number of entries in BioLiP: 4
Chemical formula: C16 H12 F5 N5 O2
InChI: InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1
InChIKey: LGPNQALKGDDVBD-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc(cc(c2oc1C(C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F
CACTVS 3.385Cc1c(oc2c(F)cc(F)cc12)[C@@H](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
CACTVS 3.385Cc1c(oc2c(F)cc(F)cc12)[CH](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c2cc(cc(c2oc1[C@H](C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F
ACDLabs 12.01Nc1ncc(cn1)NC(=O)NC(c1oc2c(F)cc(F)cc2c1C)C(F)(F)F
Name:N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]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).
  • 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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