Structure of PDB 4fea Chain B Binding Site BS01 |
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| Ligand ID | 0TE |
| InChI | InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H-,14,15,17,18);1H;/q-2;;+4/p-2 |
| InChIKey | YLWQIHKUHNHPEC-UHFFFAOYSA-L |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC | | CACTVS 3.370 | CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4 | | OpenEye OEToolkits 1.7.6 | CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4 | | CACTVS 3.370 | CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)S1)c4ccccn4 |
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| Formula | C13 H11 Cl Cu N4 S2 |
| Name | chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4fea Chain A Residue 701
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