| PDB CCD ID: | UT6 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C22 H23 Cl2 N3 O2 S |
| InChI: | InChI=1S/C22H23Cl2N3O2S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)30(29)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-,30+/m0/s1 |
| InChIKey: | YFTZNIHUDDONNU-MIQCLTDXSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Clc1cc(Cl)cc(c1)[S@@](=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4 | | OpenEye OEToolkits 2.0.7 | C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2[S@](=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4 | | CACTVS 3.385 | Clc1cc(Cl)cc(c1)[S](=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4 | | OpenEye OEToolkits 2.0.7 | C=CC1CN(C(=O)C2CCCC1N2S(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4 |
|
| Name: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
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