Y51
(1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
| Created: | 2021-02-03 |
| Last modified: | 2024-09-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 69 |
| Chiral Atom Count | 7 |
| Bond Count | 71 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
| Formula | C22 H35 N3 O8 S |
| Molecular Weight | 501.594 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CC2C=C3 |
| Canonical SMILES | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C[C@H]2C=C3 |
| InChI | InChI | 1.03 | InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | WZJYVJHLXCYWFV-NFFJHMNLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 155804605 |
