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BioLiP Library

PDB CCD ID: NHB
Number of entries in BioLiP: 4
Chemical formula: C17 H15 N3 O4 S2
InChI: InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)
InChIKey: LFGYSFPVLMPUPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3
OpenEye OEToolkits 1.5.0CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3
ACDLabs 10.04O=S(=O)(c2sc(c1ncccc1)cc2)N(c3ccc(C(=O)NO)cc3)C
Name:N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL}AMINO)BENZAMIDE
DrugBank: DB02917
ZINC: ZINC000005850198

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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