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BioLiP

PDB CCD ID: JWP
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N2 O7 S
InChI: InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKey: HUQFNHQVVJRSBA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
CACTVS 3.385CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
ACDLabs 12.01C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2
OpenEye OEToolkits 2.0.6CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2
OpenEye OEToolkits 2.0.6CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2
Name:N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-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)(download the PDF file).
  • 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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