BW2
Summary
| Name: | N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]SULFONYL}BENZOYL)GLUTAMIC ACID |
| Synonyms: | BW2315U89UC |
| Formula: | C20 H19 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 489.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({4-[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)sulfamoyl]phenyl}carbonyl)glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfamoyl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1ccc(cc1)S(=O)(=O)Nc3ccc2N=C(NC(=O)c2c3)N)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(c2)C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(c2)C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C20H19N5O8S/c21-20-23-14-6-3-11(9-13(14)18(29)24-20)25-34(32,33)12-4-1-10(2-5-12)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,25H,7-8H2,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29) |
| InChIKey | InChI | 1.03 | ILTMHHAQXFNQFZ-UHFFFAOYSA-N |
