2SJ
N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
| Created: | 2014-01-21 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 51 |
| Chiral Atom Count | 1 |
| Bond Count | 53 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide |
| Synonyms | Colchiceine |
| Systematic Name (OpenEye OEToolkits) | N-[(7S)-1,2,3-trimethoxy-10-oxidanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide |
| Formula | C21 H23 N O6 |
| Molecular Weight | 385.41 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3C=C2C(c1c(cc(OC)c(OC)c1OC)CCC2NC(=O)C)=CC=C3O |
| SMILES | CACTVS | 3.385 | COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC |
| Canonical SMILES | CACTVS | 3.385 | COc1cc2CC[C@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | PRGILOMAMBLWNG-HNNXBMFYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 234105 |
| ChEMBL | CHEMBL142588 |
| CCDC/CSD | DOSTIO |
