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BioLiP

PDB CCD ID: YR6
Number of entries in BioLiP: 2
Chemical formula: C19 H14 F N5 O5 S
InChI: InChI=1S/C19H14FN5O5S/c1-10-14(8-23-30-10)17(26)13(7-21)18(27)25-19-22-9-15(31(2,28)29)16(24-19)11-4-3-5-12(20)6-11/h3-6,8-9,26H,1-2H3,(H,22,24,25,27)/b17-13-
InChIKey: KHDIFRJVCJOWNQ-LGMDPLHJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F)c2)c(cn1)S(C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)/O
CACTVS 3.385Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(cno1)C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)O
CACTVS 3.385Cc1oncc1\C(O)=C(/C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
Name:(2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
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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