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BioLiP

PDB CCD ID: UFX
Number of entries in BioLiP: 1
Chemical formula: C19 H18 F2 N2 O4
InChI: InChI=1S/C19H18F2N2O4/c1-19(26,18(20)21)15(17(25)23-27)22-16(24)14-10-8-13(9-11-14)5-3-2-4-12-6-7-12/h8-12,15,18,26-27H,6-7H2,1H3,(H,22,24)(H,23,25)/t15-,19+/m1/s1
InChIKey: NPTNDHDCCLLFJE-BEFAXECRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)C(C)(O)C(NC(=O)c1ccc(cc1)C#CC#CC1CC1)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O
CACTVS 3.385C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O
CACTVS 3.385C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
Name:4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
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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