1SL
(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
| Created: | 2013-05-21 |
| Last modified: | 2013-10-30 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 58 |
| Chiral Atom Count | 3 |
| Bond Count | 59 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
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| Name | (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (3S,4R,5R)-4-acetamido-3-[4-(3-oxidanylpropyl)-1,2,3-triazol-1-yl]-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid |
| Formula | C19 H30 N4 O5 |
| Molecular Weight | 394.465 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2=CC(n1nnc(c1)CCCO)C(NC(=O)C)C(OC(CC)CC)C2 |
| SMILES | CACTVS | 3.370 | CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)CCCO)C(=O)O |
| Canonical SMILES | CACTVS | 3.370 | CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CCCO)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H30N4O5/c1-4-15(5-2)28-17-10-13(19(26)27)9-16(18(17)20-12(3)25)23-11-14(21-22-23)7-6-8-24/h9,11,15-18,24H,4-8,10H2,1-3H3,(H,20,25)(H,26,27)/t16-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | SRPAWFOAIVGZIY-RCCFBDPRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 49787980 |
| ChEMBL | CHEMBL1270127 |
