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BioLiP

PDB CCD ID: S7T
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N3 O4
InChI: InChI=1S/C19H23N3O4/c1-4-15-17(12(3)23)11(2)20-18(15)19(25)21-14-7-5-6-13(10-14)8-9-16(24)22-26/h5-7,10,20,26H,4,8-9H2,1-3H3,(H,21,25)(H,22,24)
InChIKey: JZECKTZTLWIBPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(CCC(=O)NO)c2
Name:4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide;
4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide
ChEMBL: CHEMBL5094765
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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