CBD
Summary
| Name: | CIBACRON BLUE |
| Formula: | C29 H20 Cl N7 O11 S3 |
| Formal charge: | 0 |
| Formula weight: | 774.157 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-amino-4-{[4-({4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
| OpenEye OEToolkits | 1.5.0 | 1-amino-4-[[4-[[4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-sulfo-phenyl]amino]-9,10-dioxo-anthracene-2-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)Nc6ccccc6S(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37) |
| InChIKey | InChI | 1.03 | YKCWQPZFAFZLBI-UHFFFAOYSA-N |
