9Z6
(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
| Created: | 2018-08-31 |
| Last modified: | 2019-03-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 60 |
| Chiral Atom Count | 3 |
| Bond Count | 59 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | (2~{R})-2-azanyl-3-[[(2~{R})-2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid |
| Formula | C15 H28 N3 O11 P S2 |
| Molecular Weight | 521.5 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O)N)C(=O)O)O |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | CPEJIRBCDSQQLS-QXEWZRGKSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137551962 |
