3TU
Summary
| Name: | (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid |
| Formula: | C24 H21 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 507.518 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[6-[(2-azanyl-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)C5)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=Nc2sc3cccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)c3c2C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=Nc2sc3cccc(CNc4ccc5c(CN([CH](CCC(O)=O)C(O)=O)C5=O)c4)c3c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc5c(c4)CN(C5=O)[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H21N5O6S/c25-24-27-20(32)19-18-11(2-1-3-16(18)36-21(19)28-24)9-26-13-4-5-14-12(8-13)10-29(22(14)33)15(23(34)35)6-7-17(30)31/h1-5,8,15,26H,6-7,9-10H2,(H,30,31)(H,34,35)(H3,25,27,28,32)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | QPDXRVRRCIFNSL-HNNXBMFYSA-N |
