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BioLiP

PDB CCD ID: 42K
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N7 O3 S
InChI: InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
InChIKey: AQAPFJBZSZVEGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NN=C2c3c(ccc4c3nn[nH]4)NC2=O)S(=O)(=O)N
OpenEye OEToolkits 1.7.6c1cc(ccc1N/N=C\2/c3c(ccc4c3nn[nH]4)NC2=O)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
CACTVS 3.385N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4c23)cc1
Name:4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
ChEMBL: CHEMBL271952
ZINC: ZINC000027433401
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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