A1AOJ
(1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)
| Created: | 2024-04-19 |
| Last modified: | 2025-03-19 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 99 |
| Chiral Atom Count | 6 |
| Bond Count | 105 |
| Aromatic Bond Count | 21 |
Chemical Component Summary | |
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| Name | (1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C39 H48 N6 O5 S |
| Molecular Weight | 712.901 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(OC)c1ncccc1c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C |
| SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH]6C[CH]6C)c1c7cccnc7[CH](C)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C7CC7C)(C)C |
| Canonical SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@H]6C)c1c7cccnc7[C@H](C)OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H]7C[C@@H]7C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C39H48N6O5S/c1-7-44-32-13-12-24-17-27(32)28(35(44)25-10-8-14-40-34(25)23(3)49-6)19-39(4,5)21-50-38(48)29-11-9-15-45(43-29)37(47)30(18-33-41-31(24)20-51-33)42-36(46)26-16-22(26)2/h8,10,12-14,17,20,22-23,26,29-30,43H,7,9,11,15-16,18-19,21H2,1-6H3,(H,42,46) |
| InChIKey | InChI | 1.06 | NDAVMCQQLNBUMQ-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 156347353 |
