| PDB CCD ID: | QUC |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C14 H16 Cl N3 O4 S |
| InChI: | InChI=1S/C14H16ClN3O4S/c1-8-10(14(19)20)3-2-4-18(8)23(21,22)12-7-17-13-11(12)5-9(15)6-16-13/h5-8,10H,2-4H2,1H3,(H,16,17)(H,19,20)/t8-,10+/m1/s1 |
| InChIKey: | USMKACAPCCXDJA-SCZZXKLOSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1C(CCCN1S(=O)(=O)c2c[nH]c3c2cc(cn3)Cl)C(=O)O | | CACTVS 3.385 | C[CH]1[CH](CCCN1[S](=O)(=O)c2c[nH]c3ncc(Cl)cc23)C(O)=O | | ACDLabs 12.01 | O=S(=O)(c1c[NH]c2ncc(Cl)cc21)N1CCCC(C(=O)O)C1C | | OpenEye OEToolkits 2.0.7 | C[C@@H]1[C@H](CCCN1S(=O)(=O)c2c[nH]c3c2cc(cn3)Cl)C(=O)O | | CACTVS 3.385 | C[C@@H]1[C@H](CCCN1[S](=O)(=O)c2c[nH]c3ncc(Cl)cc23)C(O)=O |
|
| Name: | (2R,3S)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-3-carboxylic acid |
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