B4F
Summary
| Name: | biotin-4-fluorescein |
| Formula: | C33 H32 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 644.694 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-{[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 5-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NCCNC(=O)c6ccc(C=4c5ccc(O)cc5OC3=CC(=O)C=CC3=4)c(C(=O)O)c6 |
| InChI | InChI | 1.03 | InChI=1S/C33H32N4O8S/c38-18-6-9-21-25(14-18)45-26-15-19(39)7-10-22(26)29(21)20-8-5-17(13-23(20)32(42)43)31(41)35-12-11-34-28(40)4-2-1-3-27-30-24(16-46-27)36-33(44)37-30/h5-10,13-15,24,27,30,38H,1-4,11-12,16H2,(H,34,40)(H,35,41)(H,42,43)(H2,36,37,44)/t24-,27-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | DFUFXKZUEOKPSD-LFERIPGTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1C(=O)NCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1C(=O)NCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O |
