A1L24
Summary
| Name: | (2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid |
| Formula: | C17 H18 Cl N11 O5 |
| Formal charge: | 0 |
| Formula weight: | 491.849 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]-3-chloranyl-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/C17H18ClN11O5/c18-7-5-6(13(30)21-9(15(32)33)3-4-10-26-28-29-27-10)1-2-8(7)22-17(34)23-11-12(19)24-16(20)25-14(11)31/h1-2,5,9H,3-4H2,(H,21,30)(H,32,33)(H2,22,23,34)(H,26,27,28,29)(H5,19,20,24,25,31)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | LOIWNLZLSHHXMZ-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)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(cc2Cl)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(=O)N[C@@H](CCc2[nH]nnn2)C(=O)O)Cl)NC(=O)NC3=C(N=C(NC3=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(=O)NC(CCc2[nH]nnn2)C(=O)O)Cl)NC(=O)NC3=C(N=C(NC3=O)N)N |
