| PDB CCD ID: | 784 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C22 H32 N5 O2 |
| InChI: | InChI=1S/C22H32N5O2/c1-27(2,3)13-5-12-26-21(28)17-16-6-4-11-25(16)19(18(17)22(26)29)14-7-9-15(10-8-14)20(23)24/h7-10,16-19H,4-6,11-13H2,1-3H3,(H3,23,24)/q+1/t16-,17-,18-,19-/m0/s1 |
| InChIKey: | JCLUABDCGDTVPA-VJANTYMQSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ccc(cc4)C(=N)N | | CACTVS 3.341 | C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4ccc(cc4)C(N)=N | | ACDLabs 10.04 | O=C3N(C(=O)C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)CCC[N+](C)(C)C | | OpenEye OEToolkits 1.5.0 | C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4ccc(cc4)C(=N)N | | CACTVS 3.341 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4ccc(cc4)C(N)=N |
|
| Name: | [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM |
| ZINC: | ZINC000033360043 |
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