| PDB CCD ID: | YN2 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C25 H24 N6 O2 |
| InChI: | InChI=1S/C25H24N6O2/c26-14-18-3-1-17(2-4-18)5-8-24(32)30-11-9-20-15-31(16-21(20)10-12-30)25(33)19-6-7-22-23(13-19)28-29-27-22/h1-8,13,20-21H,9-12,15-16H2,(H,27,28,29) |
| InChIKey: | FGNLTQZWSNNXOI-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N | | CACTVS 3.385 | O=C(\C=C\c1ccc(cc1)C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N | | CACTVS 3.385 | O=C(C=Cc1ccc(cc1)C#N)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4 | | ACDLabs 12.01 | N#Cc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1 |
|
| Name: | 4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile |
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