4FQ
Summary
| Name: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid |
| Formula: | C28 H25 N5 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 623.657 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid |
| OpenEye OEToolkits | 1.9.2 | 4-azanyl-6-[(E)-[3-[[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl]phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)\N=N\c5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+ |
| InChIKey | InChI | 1.03 | DDUSPQQMFMSMNK-NVQSTNCTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15 |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)/N=N/c4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)N=Nc4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O |
