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BioLiP

PDB CCD ID: A1BHW
Number of entries in BioLiP: 3
Chemical formula: C19 H23 N3 O4 S
InChI: InChI=1S/C19H23N3O4S/c23-19(21-24)17-9-7-15(8-10-17)13-22(14-16-4-3-11-20-12-16)27(25,26)18-5-1-2-6-18/h3-4,7-12,18,24H,1-2,5-6,13-14H2,(H,21,23)
InChIKey: MTXDCVUXDVFVEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C1CCCC1
OpenEye OEToolkits 3.1.0.0c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)C3CCCC3
CACTVS 3.385ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)C3CCCC3)cc1
Name:4-({(cyclopentanesulfonyl)[(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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