PJ3
Summary
| Name: | (2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid |
| Synonyms: | 7GMP capped histidine |
| Formula: | C17 H25 N8 O9 P |
| Formal charge: | 0 |
| Formula weight: | 516.402 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H25N8O9P/c1-23-6-25(13-10(23)14(28)22-17(19)21-13)15-12(27)11(26)9(34-15)4-33-35(31,32)24-3-7(20-5-24)2-8(18)16(29)30/h3,5,8-9,11-12,15,26-27H,2,4,6,18H2,1H3,(H,29,30)(H,31,32)(H3,19,21,22,28)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | GHFKLICNYXEREV-OPYVMVOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CN([C@@H]2O[C@H](CO[P](O)(=O)n3cnc(C[C@H](N)C(O)=O)c3)[C@@H](O)[C@H]2O)C4=C1C(=O)NC(=N4)N |
| SMILES | CACTVS | 3.385 | CN1CN([CH]2O[CH](CO[P](O)(=O)n3cnc(C[CH](N)C(O)=O)c3)[CH](O)[CH]2O)C4=C1C(=O)NC(=N4)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(n4cc(nc4)C[C@@H](C(=O)O)N)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(n4cc(nc4)CC(C(=O)O)N)O)O)O |
