| PDB CCD ID: | 3IQ |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C13 H16 N3 |
| InChI: | InChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1 |
| InChIKey: | HNDPIXZRQWKEFZ-SECBINFHSA-O |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3 | | CACTVS 3.385 | C[CH]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23 | | OpenEye OEToolkits 2.0.7 | C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3 | | CACTVS 3.385 | C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23 | | ACDLabs 12.01 | CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21 |
|
| Name: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium |
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