3TZ
Summary
| Name: | N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid |
| Formula: | C23 H21 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 495.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}benzoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[4-[(2-azanyl-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c1ccc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3c2C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)c3c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | GLRZVZIDWYADTN-AWEZNQCLSA-N |
