KUO
2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid
| Created: | 2022-10-17 |
| Last modified: | 2024-05-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 1 |
| Bond Count | 87 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid |
| Systematic Name (OpenEye OEToolkits) | 2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid |
| Formula | C32 H42 Cl N3 O6 |
| Molecular Weight | 600.145 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1ccccc1[CH]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)CN1c2ccc(cc2C(OCCCN(CC1=O)C(=O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl |
| Canonical SMILES | CACTVS | 3.385 | COc1ccccc1[C@H]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)CN1c2ccc(cc2[C@H](OCCCN(CC1=O)C(=O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl |
| InChI | InChI | 1.06 | InChI=1S/C32H42ClN3O6/c1-32(2,3)21-36-26-11-10-23(33)19-25(26)30(24-8-5-6-9-27(24)41-4)42-17-7-14-35(20-28(36)37)31(40)34-15-12-22(13-16-34)18-29(38)39/h5-6,8-11,19,22,30H,7,12-18,20-21H2,1-4H3,(H,38,39)/t30-/m1/s1 |
| InChIKey | InChI | 1.06 | LXTOPZNQSVXGNW-SSEXGKCCSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 171390618 |
