| PDB CCD ID: | UIB |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C26 H32 N4 O3 |
| InChI: | InChI=1S/C26H32N4O3/c1-5-18-22-21(25(31)30(18)13-15-6-11-19-20(12-15)33-14-32-19)23(29(4)26(22,2)3)16-7-9-17(10-8-16)24(27)28/h6-12,18,21-23H,5,13-14H2,1-4H3,(H3,27,28)/t18-,21+,22-,23+/m1/s1 |
| InChIKey: | HQVPEQYGMUJQHM-MSYGRNIXSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC[C@@H]1[C@@H]2[C@@H]([C@@H]([N@](C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5 | | OpenEye OEToolkits 1.5.0 | CCC1C2C(C(N(C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5 | | CACTVS 3.341 | CC[CH]1[CH]2[CH]([CH](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4 | | CACTVS 3.341 | CC[C@@H]1[C@@H]2[C@@H]([C@@H](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4 | | ACDLabs 10.04 | O=C1N(C(CC)C3C1C(c2ccc(C(=[N@H])N)cc2)N(C)C3(C)C)Cc4ccc5OCOc5c4 |
|
| Name: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE |
| ZINC: | ZINC000003832147 |
