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| Ligand ID | RR5 |
| InChI | InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1 |
| InChIKey | NNQRIRRUEIVSQY-NQERCMRGSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)[C@@H](C)C(=O)O | | OpenEye OEToolkits 2.0.7 | CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(C)C(=O)O | | CACTVS 3.385 | CC[C@H]1CN([C@@H](C)C(O)=O)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3 | | CACTVS 3.385 | CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3 |
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| Formula | C19 H24 Cl2 N2 O5 S |
| Name | (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid;
(2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid |
| ChEMBL | |
| DrugBank | |
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| PDB chain | 7aps Chain B Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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