Structure of PDB 5n6s Chain D Binding Site BS01 |
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| Ligand ID | 8P5 |
| InChI | InChI=1S/C13H22N4O5/c14-17-16-4-2-1-3-15-13(22)9-7-6(5-18)10(19)12(21)11(20)8(7)9/h6-12,14,18-21H,1-5H2/p+1/t6-,7+,8-,9-,10+,11-,12-/m0/s1 |
| InChIKey | AGQBRQFVJQUDGP-MQOZHFKUSA-O |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)O)O | | CACTVS 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1[CH]2C(=O)NCCCCN=[N+]=N | | OpenEye OEToolkits 2.0.6 | C(CCN=[N+]=N)CNC(=O)[C@H]1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O | | CACTVS 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=O)NCCCCN=[N+]=N |
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| Formula | C13 H23 N4 O5 |
| Name | azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905487
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| PDB chain | 5n6s Chain D Residue 506
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