A1L22
Summary
| Name: | (2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid |
| Formula: | C17 H19 N11 O5 |
| Formal charge: | 0 |
| Formula weight: | 457.403 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H19N11O5/c18-12-11(14(30)24-16(19)23-12)22-17(33)20-8-3-1-7(2-4-8)13(29)21-9(15(31)32)5-6-10-25-27-28-26-10/h1-4,9H,5-6H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H5,18,19,23,24,30)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | DYAJTEFYYZBPLF-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N |
| SMILES | CACTVS | 3.385 | NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)N[C@@H](CCc2[nH]nnn2)C(=O)O)NC(=O)NC3=C(N=C(NC3=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NC(CCc2[nH]nnn2)C(=O)O)NC(=O)NC3=C(N=C(NC3=O)N)N |
