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BioLiP

PDB CCD ID: 5EM
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O3
InChI: InChI=1S/C22H22N4O3/c1-22(2,24)19(21(28)26-29)25-20(27)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(23)14-10-16/h7-14,19,29H,23-24H2,1-2H3,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKey: VVHQDGBAFRDCKP-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N
OpenEye OEToolkits 1.9.2CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N
ACDLabs 12.01c2c(C(NC(C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
CACTVS 3.385CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
CACTVS 3.385CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
Name:N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
ZINC: ZINC000148660679
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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