Structure of PDB 4h2v Chain A Binding Site BS04 |
|
|
|
| Ligand ID | H2V |
| InChI | InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1 |
| InChIKey | CGYKHWUDQZHKBD-LLVKDONJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O | | CACTVS 3.370 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CN | | CACTVS 3.370 | CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN | | ACDLabs 12.01 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN |
|
| Formula | C13 H26 N3 O8 P S |
| Name | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate;
S-glycyl-4'-phosphopantetheine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208980
|
| PDB chain | 4h2v Chain C Residue 101
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
