Structure of PDB 4qhc Chain A Binding Site BS01 |
|
|
|
| Ligand ID | 33V |
| InChI | InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1 |
| InChIKey | BYDOKGBTKWANQM-LVEVGFFFSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC[CH]1CN[CH](CS[CH]1[CH]2C[CH]3CCSCN3N2)C(O)=O | | ACDLabs 12.01 | O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO | | OpenEye OEToolkits 1.7.6 | C1CSCN2C1CC(N2)C3C(CNC(CS3)C(=O)O)CO | | CACTVS 3.385 | OC[C@H]1CN[C@@H](CS[C@@H]1[C@H]2C[C@@H]3CCSCN3N2)C(O)=O | | OpenEye OEToolkits 1.7.6 | C1CSCN2[C@@H]1C[C@@H](N2)[C@@H]3[C@H](CN[C@@H](CS3)C(=O)O)CO |
|
| Formula | C13 H23 N3 O3 S2 |
| Name | (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620295
|
| PDB chain | 4qhc Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
