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| Ligand ID | 4J6 |
| InChI | InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 |
| InChIKey | QJKQOMNNBOTMCR-PQTSNVLCSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O)C(C=O)C(C)O | | CACTVS 3.385 | C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O | | CACTVS 3.385 | C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O | | OpenEye OEToolkits 1.7.6 | C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O | | ACDLabs 12.01 | CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C |
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| Formula | C15 H26 N4 O6 S2 |
| Name | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio) |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905014
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| PDB chain | 8sq7 Chain C Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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