Structure of PDB 2r5c Chain B Binding Site BS01 |
|
|
|
| Ligand ID | C6P |
| InChI | InChI=1S/C11H17N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,9,13-14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/t9-/m0/s1 |
| InChIKey | FPVGQJHHLSVHOT-VIFPVBQESA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)c1O | | CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)C(O)=O)c1O | | OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CS)C(=O)O)O | | ACDLabs 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CS | | OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CS)C(=O)O)O |
|
| Formula | C11 H17 N2 O7 P S |
| Name | N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE;
4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000016052506
|
| PDB chain | 2r5c Chain B Residue 430
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
