Structure of PDB 5tca Chain C Binding Site BS03 |
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Ligand ID | J55 |
InChI | InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1 |
InChIKey | AOOWOKALXAVACG-SFHVURJKSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | c1cc(nc(c1)Br)NC(=O)[C@H]2N(CCS2)C(=O)Cn3c4c(cccn4)c(n3)C(=O)N | CACTVS 3.385 | NC(=O)c1nn(CC(=O)N2CCS[CH]2C(=O)Nc3cccc(Br)n3)c4ncccc14 | OpenEye OEToolkits 2.0.6 | c1cc(nc(c1)Br)NC(=O)C2N(CCS2)C(=O)Cn3c4c(cccn4)c(n3)C(=O)N | CACTVS 3.385 | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc3cccc(Br)n3)c4ncccc14 | ACDLabs 12.01 | O=C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc4nc(ccc4)Br |
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Formula | C18 H16 Br N7 O3 S |
Name | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide |
ChEMBL | CHEMBL3890777 |
DrugBank | |
ZINC | ZINC000584905600
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PDB chain | 5tca Chain C Residue 302
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