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BioLiP

PDB CCD ID: 0H1
Number of entries in BioLiP: 4
Chemical formula: C18 H17 N3 O7 S2
InChI: InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
InChIKey: WVTLJZSEUIFTKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3
Name:5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL5190609
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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