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BioLiP

PDB CCD ID: 61K
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N7 O4 S
InChI: InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
InChIKey: CQSUILWVYSOEJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N
OpenEye OEToolkits 1.7.2c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1
CACTVS 3.370N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4
Name:(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
ChEMBL: CHEMBL272028
ZINC: ZINC000013470461
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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