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BioLiP

PDB CCD ID: A1BHX
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N3 O4 S
InChI: InChI=1S/C17H21N3O4S/c1-13(2)25(23,24)20(12-15-4-3-9-18-10-15)11-14-5-7-16(8-6-14)17(21)19-22/h3-10,13,22H,11-12H2,1-2H3,(H,19,21)
InChIKey: OZRDXVNIVDGPHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)S(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
ACDLabs 14.52ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C(C)C
CACTVS 3.385CC(C)[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
Name:N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)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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