A1AOG
(2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (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 | 115 |
| Chiral Atom Count | 5 |
| Bond Count | 120 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | (2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C45 H58 N6 O6 |
| Molecular Weight | 778.979 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)N(C)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC |
| SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccnc6[CH](C)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O)C(C(C)C)N(C)C(=O)C)(C)C |
| Canonical SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(C)=O)c1c6cccnc6[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](Cc6cccc3c6)NC(=O)[C@H](C(C)C)N(C)C(=O)C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C45H58N6O6/c1-10-50-38-19-18-32-24-34(38)35(41(50)33-16-12-20-46-39(33)28(4)56-9)25-45(6,7)26-57-44(55)36-17-13-21-51(48-36)43(54)37(23-30-14-11-15-31(32)22-30)47-42(53)40(27(2)3)49(8)29(5)52/h11-12,14-16,18-20,22,24,27-28,36-37,40,48H,10,13,17,21,23,25-26H2,1-9H3,(H,47,53)/t28-,36?,37?,40?/m1/s1 |
| InChIKey | InChI | 1.06 | BXVRDWXKSQDUAB-JWWRFLCJSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 161107437 |
