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BioLiP

PDB CCD ID: A1BHY
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N3 O4 S
InChI: InChI=1S/C15H17N3O4S/c1-23(21,22)18(11-13-3-2-8-16-9-13)10-12-4-6-14(7-5-12)15(19)17-20/h2-9,20H,10-11H2,1H3,(H,17,19)
InChIKey: BDVZKWUCVMLCDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
CACTVS 3.385C[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
ACDLabs 14.52ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(C)(=O)=O
Name:N-hydroxy-4-({(methanesulfonyl)[(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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