Structure of PDB 6kvw Chain B Binding Site BS03 |
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| Ligand ID | AVJ |
| InChI | InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1 |
| InChIKey | GPPYTCRVKHULJH-QMMMGPOBSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O | | ACDLabs 12.01 | O=C(O)C(Cc1cncn1)[N+](C)(C)C | | CACTVS 3.385 | C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O | | OpenEye OEToolkits 1.7.6 | C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O | | OpenEye OEToolkits 1.7.6 | C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O |
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| Formula | C9 H16 N3 O2 |
| Name | N,N,N-trimethyl-histidine;
Hercynine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6kvw Chain B Residue 506
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