Structure of PDB 1pph Chain E Binding Site BS02 |
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| Ligand ID | 0ZG |
| InChI | InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1 |
| InChIKey | RNNMXTSTLVYYQG-FQEVSTJZSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.0 | [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)\N | | CACTVS 3.370 | Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3 | | OpenEye OEToolkits 1.7.0 | Cc1ccc(cc1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCCC3 | | ACDLabs 12.01 | O=C(N1CCCCC1)C(NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])N)c3 | | CACTVS 3.370 | Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3 |
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| Formula | C22 H28 N4 O3 S |
| Name | 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide;
4-TAPAP |
| ChEMBL | CHEMBL146492 |
| DrugBank | |
| ZINC |
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| PDB chain | 1pph Chain E Residue 1
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