E88
Summary
| Name: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid |
| Formula: | C20 H23 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 365.429 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | SBAJWMCMBZQORT-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H](C(=O)O)Nc1nc2ccccc2c(n1)Nc3cccc(c3)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)O)Nc1nc2ccccc2c(n1)Nc3cccc(c3)CN |
