CI9
Summary
| Name: | N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO}-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID |
| Formula: | C29 H46 N8 O15 |
| Formal charge: | 0 |
| Formula weight: | 746.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({(1S)-5-[4-(13-{[2,4-bis(dihydroxyamino)phenyl]amino}-2,5,8,11-tetraoxatridec-1-yl)-1H-1,2,3-triazol-1-yl]-1-carboxypentyl}carbamoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[[(2S)-6-[4-[2-[2-[2-[2-[[2,4-bis(dihydroxyamino)phenyl]amino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-hydroxy-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCNc2ccc(N(O)O)cc2N(O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(O)O |
| SMILES | CACTVS | 3.352 | ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1N(O)O)N(O)O)NCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1N(O)O)N(O)O)NCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H46N8O15/c38-26(39)7-6-24(28(42)43)32-29(44)31-23(27(40)41)3-1-2-9-35-18-20(33-34-35)19-52-16-15-51-14-13-50-12-11-49-10-8-30-22-5-4-21(36(45)46)17-25(22)37(47)48/h4-5,17-18,23-24,30,45-48H,1-3,6-16,19H2,(H,38,39)(H,40,41)(H,42,43)(H2,31,32,44)/t23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | OGVHLQGCHPCUQO-ZEQRLZLVSA-N |
