| PDB CCD ID: | 84A |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H8 Fe N4 O2 S |
| InChI: | InChI=1S/C13H7N4O2S.C5H.Fe/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10;1-2-4-5-3-1;/h5-9H,(H2,14,18,19);1H; |
| InChIKey: | WWIHYUIYNLRDPX-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.370 | [Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O | | ACDLabs 12.01 | O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N | | OpenEye OEToolkits 1.7.0 | c1cc(ccc1n2c(cnn2)C34C5=C6[Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N |
|
| Name: | p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide |
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