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BioLiP

PDB CCD ID: JT5
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N2 O5 S
InChI: InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
InChIKey: QQDWEVONJRXVDB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO
ACDLabs 10.04O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c1ccccc1)cc2
Name:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
ChEMBL: CHEMBL1233772
DrugBank: DB08029
ZINC: ZINC000053683340
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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