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BioLiP

PDB CCD ID: 62K
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N4 O5 S
InChI: InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
InChIKey: JQMQQPJLUPJHES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)COC(=O)c1ccc2c(c1)C(=NNc3ccc(cc3)S(=O)(=O)N)C(=O)N2
CACTVS 3.370CC(C)COC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)[S](N)(=O)=O)c2c1
OpenEye OEToolkits 1.7.2CC(C)COC(=O)c1ccc2c(c1)/C(=N/Nc3ccc(cc3)S(=O)(=O)N)/C(=O)N2
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)OCC(C)C
CACTVS 3.370CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)[S](N)(=O)=O)c2c1
Name:2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate
ZINC: ZINC000087612868
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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