A1L23
Summary
| Name: | (2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]pentanedioic acid |
| Formula: | C17 H18 Cl N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 467.821 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]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H18ClN7O7/c18-7-5-6(13(28)21-9(15(30)31)3-4-10(26)27)1-2-8(7)22-17(32)23-11-12(19)24-16(20)25-14(11)29/h1-2,5,9H,3-4H2,(H,21,28)(H,26,27)(H,30,31)(H2,22,23,32)(H5,19,20,24,25,29)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | BJAUZBHLYBAGGA-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N |
| SMILES | CACTVS | 3.385 | NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl)NC(=O)NC2=C(N=C(NC2=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C(=O)NC(CCC(=O)O)C(=O)O)Cl)NC(=O)NC2=C(N=C(NC2=O)N)N |
