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BioLiP

PDB CCD ID: 4IO
Number of entries in BioLiP: 1
Chemical formula: C20 H12 Cl N3 O6 S
InChI: InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
InChIKey: LXKXHISGOOZAGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)Oc4cc(cnc4)Cl)[N+](=O)[O-]
CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4
ACDLabs 12.01[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
Name:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
ChEMBL: CHEMBL496316
ZINC: ZINC000040974525
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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