C8S
(2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
| Created: | 2017-09-19 |
| Last modified: | 2024-09-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 53 |
| Chiral Atom Count | 6 |
| Bond Count | 57 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-1-[(1~{S},3~{S},5~{S})-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-azanyl-2-[(3~{S},5~{R})-3,5-bis(oxidanyl)-1-adamantyl]ethanone |
| Formula | C18 H29 N3 O3 |
| Molecular Weight | 335.441 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C2(CC3(CC1(CC(C2)C3)C(N)C(N4C(CC5C4C5)CN)=O)O)O |
| SMILES | CACTVS | 3.385 | NC[CH]1C[CH]2C[CH]2N1C(=O)[CH](N)C34CC5C[C](O)(C[C](O)(C5)C3)C4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C2CC2N(C1CN)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N |
| Canonical SMILES | CACTVS | 3.385 | NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C34CC5C[C@](O)(C[C@](O)(C5)C3)C4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C1[C@@H]2C[C@@H]2N([C@@H]1CN)C(=O)[C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H29N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-9,19-20H2/t10-,11-,12+,13+,14-,16-,17+,18-/m1/s1 |
| InChIKey | InChI | 1.03 | NFCLGRKAEZJOPE-KAARGAEXSA-N |
