Structure of PDB 4lut Chain B Binding Site BS01 |
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| Ligand ID | DCS |
| InChI | InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1 |
| InChIKey | NNRZSZJOQKAGTO-SECBINFHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O | | OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O | | CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O | | CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O | | ACDLabs 10.04 | O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O |
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| Formula | C11 H16 N3 O7 P |
| Name | D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE |
| ChEMBL | |
| DrugBank | DB02038 |
| ZINC | ZINC000002043174
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| PDB chain | 4lut Chain A Residue 401
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