3YF
Summary
| Name: | (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid |
| Formula: | C19 H21 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 447.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({4-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[4-[3-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=2c3nc(CCCc1cc(sc1)C(=O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | UNSSSMUKJOLMJV-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N |
