| PDB CCD ID: | WHB |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C12 H13 N O3 S |
| InChI: | InChI=1S/C12H13NO3S/c14-10(3-7-1-2-17-6-7)13-5-8-4-9(8)11(13)12(15)16/h1-2,6,8-9,11H,3-5H2,(H,15,16)/t8-,9+,11-/m1/s1 |
| InChIKey: | IEIVODVUCQZQDX-WCABBAIRSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cscc1CC(=O)N2CC3CC3C2C(=O)O | | CACTVS 3.385 | OC(=O)[CH]1[CH]2C[CH]2CN1C(=O)Cc3cscc3 | | CACTVS 3.385 | OC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3 | | ACDLabs 12.01 | O=C(Cc1ccsc1)N1CC2CC2C1C(=O)O | | OpenEye OEToolkits 2.0.7 | c1cscc1CC(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O |
|
| Name: | (1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid |
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