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BioLiP

PDB CCD ID: 106
Number of entries in BioLiP: 1
Chemical formula: C14 H11 Br N4 O3 S
InChI: InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20)
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NN=C2c3cc(ccc3NC2=O)Br)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(Br)cc23)cc1
ACDLabs 12.01N1C(/C(c2cc(ccc12)Br)=N\Nc3ccc(cc3)S(=O)(=O)N)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc23)cc1
Name:4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide
ChEMBL: CHEMBL411491
ZINC: ZINC000100375608
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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