Y6U
Summary
| Name: | N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid |
| Formula: | C21 H23 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 441.437 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[3-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)CCCn1ccc2N=C(N)NC(=O)c21 |
| InChI | InChI | 1.06 | InChI=1S/C21H23N5O6/c22-21-24-14-9-11-26(17(14)19(30)25-21)10-1-2-12-3-5-13(6-4-12)18(29)23-15(20(31)32)7-8-16(27)28/h3-6,9,11,15H,1-2,7-8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | IBENGLXKAUDADJ-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O |
