Structure of PDB 8prv Chain B Binding Site BS01 |
|
|
|
| Ligand ID | A5S |
| InChI | InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1 |
| InChIKey | YNABGOTVLHSZGL-ZDUSSCGKSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O | | OpenEye OEToolkits 2.0.7 | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O | | OpenEye OEToolkits 2.0.7 | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O | | CACTVS 3.385 | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
|
| Formula | C15 H27 N2 O9 P S |
| Name | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8prv Chain B Residue 1901
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Enzyme Commision number |
1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.86: fatty-acyl-CoA synthase system. |
|
|
|
|
|
