Structure of PDB 8qcc Chain B Binding Site BS02 |
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| Ligand ID | UKO |
| InChI | InChI=1S/C14H18N4O3S2/c15-13-10(3-1-7-16-23(20,21)11-5-6-11)9-18(14(19)17-13)12-4-2-8-22-12/h9,11-12,16H,2,4-8H2,(H2,15,17,19)/t12-/m1/s1 |
| InChIKey | DXQFIQXYAWBCLC-GFCCVEGCSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[CH]3CCCS3 | | CACTVS 3.385 | NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[C@H]3CCCS3 | | OpenEye OEToolkits 2.0.7 | C1C[C@@H](SC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3 | | OpenEye OEToolkits 2.0.7 | C1CC(SC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3 |
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| Formula | C14 H18 N4 O3 S2 |
| Name | ~{N}-[3-[4-azanyl-2-oxidanylidene-1-[(2~{R})-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide |
| ChEMBL | |
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| ZINC |
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| PDB chain | 8qcc Chain B Residue 302
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