3YB
Summary
| Name: | N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| Formula: | C20 H23 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 461.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[4-[4-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c1scc(c1)CCCCc3cc2C(=O)NC(=Nc2n3)N)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | VMGGIKVXYOZFJO-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c(CCCCc3csc(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)CCCCc2cc3c([nH]2)N=C(NC3=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCCc2cc3c([nH]2)N=C(NC3=O)N |
