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BioLiP

PDB CCD ID: LSG
Number of entries in BioLiP: 1
Chemical formula: C16 H17 F I N3 O4
InChI: InChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
InChIKey: WRHOGNMBUWCIAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1c(Nc2ccc(I)cc2F)c(cc1C(C)=O)C(=O)NOCCO
OpenEye OEToolkits 1.7.0CC(=O)c1cc(c(n1C)Nc2ccc(cc2F)I)C(=O)NOCCO
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c(cc(C(=O)C)n2C)C(=O)NOCCO
Name:5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide
ChEMBL: CHEMBL1169814
ZINC: ZINC000053295703
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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