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BioLiP

PDB CCD ID: USK
Number of entries in BioLiP: 4
Chemical formula: C23 H23 N5 O5 S2
InChI: InChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)26-31)28-19(14-24-27-28)15-25-35(32,33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,25,29,31H,12-13,15H2,(H,26,30)/t18-/m0/s1
InChIKey: YNJVRCJGXCXRMB-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(s2)S(=O)(=O)NCc3cnnn3[C@@H](Cc4ccc(cc4)O)CC(=O)NO
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(s2)S(=O)(=O)NCc3cnnn3C(Cc4ccc(cc4)O)CC(=O)NO
CACTVS 3.385ONC(=O)C[CH](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
CACTVS 3.385ONC(=O)C[C@H](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
Name:(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
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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