Structure of PDB 3mkn Chain C Binding Site BS02 |
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| Ligand ID | DNB |
| InChI | InChI=1S/C11H17N3O3/c12-6-2-1-5(3-7(6)13)9-11(17)10(16)8(4-15)14-9/h1-3,8-11,14-17H,4,12-13H2/t8-,9+,10-,11+/m1/s1 |
| InChIKey | YAYMFJWCRXEXGZ-YTWAJWBKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc(c(cc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N)N | | OpenEye OEToolkits 1.5.0 | c1cc(c(cc1C2C(C(C(N2)CO)O)O)N)N | | CACTVS 3.341 | Nc1ccc(cc1N)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O | | ACDLabs 10.04 | OC2C(c1ccc(N)c(N)c1)NC(CO)C2O | | CACTVS 3.341 | Nc1ccc(cc1N)[CH]2N[CH](CO)[CH](O)[CH]2O |
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| Formula | C11 H17 N3 O3 |
| Name | (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;
Diaminophenyl iminoribitol |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000013545990
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| PDB chain | 3mkn Chain C Residue 502
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