9YQ
Summary
| Name: | 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide |
| Formula: | C30 H29 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 535.596 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35) |
| InChIKey | InChI | 1.03 | KGXBCWANASZZQG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)C |
