Structure of PDB 4mjv Chain A Binding Site BS01 |
|
|
|
| Ligand ID | 27V |
| InChI | InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16+/m1/s1 |
| InChIKey | YPLGHUGDNRYXJS-WQGACYEGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)NC(=N)S2)C(=O)O | | OpenEye OEToolkits 1.7.6 | [H]/N=C/1\NC(=O)[C@]2(S1)C=C(C[C@H]([C@@H]2NC(=O)C)OC(CC)CC)C(=O)O | | ACDLabs 12.01 | O=C(O)C2=CC1(SC(=[N@H])NC1=O)C(NC(=O)C)C(OC(CC)CC)C2 | | CACTVS 3.385 | CCC(CC)O[C@@H]1CC(=C[C@]2(SC(=N)NC2=O)[C@H]1NC(C)=O)C(O)=O | | CACTVS 3.385 | CCC(CC)O[CH]1CC(=C[C]2(SC(=N)NC2=O)[CH]1NC(C)=O)C(O)=O |
|
| Formula | C16 H23 N3 O5 S |
| Name | (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000095920508
|
| PDB chain | 4mjv Chain A Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
