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BioLiP

PDB CCD ID: 5EN
Number of entries in BioLiP: 1
Chemical formula: C22 H19 F2 N3 O4
InChI: InChI=1S/C22H19F2N3O4/c1-22(30,21(23)24)18(20(29)27-31)26-19(28)16-10-6-14(7-11-16)4-2-3-5-15-8-12-17(25)13-9-15/h6-13,18,21,30-31H,25H2,1H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
InChIKey: HJOKUNVOXGDMLS-GCJKJVERSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
CACTVS 3.385C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
OpenEye OEToolkits 1.9.2C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O
ACDLabs 12.01c2cc(C#CC#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=O)NO)=O
OpenEye OEToolkits 1.9.2CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O
Name:4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
ZINC: ZINC000199959540
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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