Structure of PDB 8eip Chain B Binding Site BS01 |
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| Ligand ID | 7ID |
| InChI | InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1 |
| InChIKey | QCGCETFHYOEVAI-WDSKDSINSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | N[CH](CC(=O)N[CH](CCCNC(N)=N)C(O)=O)C(O)=O | | OpenEye OEToolkits 2.0.7 | [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N | | CACTVS 3.385 | N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O | | OpenEye OEToolkits 2.0.7 | C(CC(C(=O)O)NC(=O)CC(C(=O)O)N)CNC(=N)N | | ACDLabs 12.01 | O=C(NC(CCCNC(=N)N)C(=O)O)CC(N)C(=O)O |
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| Formula | C10 H19 N5 O5 |
| Name | (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000050026817
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| PDB chain | 8eip Chain B Residue 401
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