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BioLiP

PDB CCD ID: 57F
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N3 O5 S
InChI: InChI=1S/C21H29N3O5S/c1-7-15-19(14(6)25)13(5)22-20(15)21(27)23-16-11-18(12(4)10-17(16)26)30(28,29)24(8-2)9-3/h10-11,22,26H,7-9H2,1-6H3,(H,23,27)
InChIKey: CGYOKHBJOYVFIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)Nc2cc(c(cc2O)C)S(=O)(=O)N(CC)CC)C)C(=O)C
ACDLabs 12.01CCc1c(C(C)=O)c(nc1C(Nc2c(cc(C)c(c2)S(N(CC)CC)(=O)=O)O)=O)C
CACTVS 3.385CCN(CC)[S](=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c(O)cc1C
Name:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL3786700
ZINC: ZINC000263620308
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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