3YE
Summary
| Name: | (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid |
| Formula: | C19 H27 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 421.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[8-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanoyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[8-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1=C(NC(=O)c2cc(nc12)CCCCCCCC(NC(C(O)=O)CCC(=O)O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | MZFFIVGWDCAMQT-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(CCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O |
