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Ligand ID | PAI |
InChI | InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1 |
InChIKey | ATILYNKCRYHYEP-SQEXRHODSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | OC(O)CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C[P](O)(O)=O | OpenEye OEToolkits 1.5.0 | C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[N@](CC(O)O)CP(=O)(O)O | ACDLabs 10.04 | O=P(O)(O)OCC(O)C(O)C(O)C(O)CN(CC(O)O)CP(=O)(O)O | OpenEye OEToolkits 1.5.0 | C(C(C(C(C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O | CACTVS 3.341 | OC(O)CN(C[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C[P](O)(O)=O |
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Formula | C9 H23 N O13 P2 |
Name | {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID |
ChEMBL | |
DrugBank | DB02433 |
ZINC | ZINC000033821456
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PDB chain | 1jcx Chain B Residue 2300
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