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BioLiP

PDB CCD ID: WQ2
Number of entries in BioLiP: 1
Chemical formula: C24 H22 F3 N5 O2
InChI: InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
InChIKey: GSRBTRZCHOMAAI-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c4cccc(c4)C(F)(F)F)O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C(F)(F)F)O
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14
Name:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
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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