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BioLiP

PDB CCD ID: 56M
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N3 O5 S
InChI: InChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)
InChIKey: NKUTZMBFZKWADP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(C(C)=O)c(n2)C)C)=O
OpenEye OEToolkits 1.9.2CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c(c(c([nH]2)C)C(=O)C)C)O
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
Name:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL3786406
ZINC: ZINC000013003420
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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