B9P
Summary
| Name: | 1-biotinylpyrene |
| Formula: | C26 H24 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 428.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
| OpenEye OEToolkits | 2.0.4 | (3~{a}~{S},4~{S},6~{a}~{R})-4-(5-oxidanylidene-5-pyren-1-yl-pentyl)-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | AKVNOAJJWXUFFK-XTJBDQBJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N[C@H]2CS[C@@H](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1 |
| SMILES | CACTVS | 3.385 | O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[CH]2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C(CS5)NC(=O)N6 |
