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BioLiP

PDB CCD ID: WAY
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N3 O5 S
InChI: InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO
ACDLabs 10.04O=C(NO)c3cccc(c3N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Name:N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE;
WAY-151693
ChEMBL: CHEMBL70176
DrugBank: DB02071
ZINC: ZINC000000602968
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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