A1BBD
[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
| Created: | 2024-09-29 |
| Last modified: | 2025-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 41 |
| Chiral Atom Count | 2 |
| Bond Count | 42 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate |
| Systematic Name (OpenEye OEToolkits) | [(3~{R},4~{R})-1-[[5-(hydroxymethyl)-6-oxidanylidene-1~{H}-pyridin-3-yl]methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate |
| Formula | C12 H19 N2 O7 P |
| Molecular Weight | 334.262 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1CN(CC2=CNC(=O)C(CO)=C2)CC1O |
| SMILES | CACTVS | 3.385 | OCC1=CC(=CNC1=O)CN2C[CH](O)[CH](CO[P](O)(O)=O)C2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C(C(CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O |
| Canonical SMILES | CACTVS | 3.385 | OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | C1[C@@H]([C@H](CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H19N2O7P/c15-6-9-1-8(2-13-12(9)17)3-14-4-10(11(16)5-14)7-21-22(18,19)20/h1-2,10-11,15-16H,3-7H2,(H,13,17)(H2,18,19,20)/t10-,11+/m1/s1 |
| InChIKey | InChI | 1.06 | SCJDKIAFOJPYRJ-MNOVXSKESA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 172651729 |
