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BioLiP

PDB CCD ID: A1BH8
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N3 O4 S
InChI: InChI=1S/C16H19N3O4S/c1-2-24(22,23)19(12-14-4-3-9-17-10-14)11-13-5-7-15(8-6-13)16(20)18-21/h3-10,21H,2,11-12H2,1H3,(H,18,20)
InChIKey: GABRQLARJXNUJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
ACDLabs 14.52ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)CC
OpenEye OEToolkits 3.1.0.0CCS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
Name:4-({(ethanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide
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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