5OW
Summary
| Name: | (2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid |
| Formula: | C17 H27 N4 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 494.456 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H27N4O9PS/c1-9-14(22)13(10(6-20-9)7-30-31(27,28)29)15(21-12(8-32)17(25)26)19-5-3-2-4-11(18)16(23)24/h6,11-12,22,32H,2-5,7-8,18H2,1H3,(H,19,21)(H,23,24)(H,25,26)(H2,27,28,29)/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | TVEKNDBIWFZVKM-RYUDHWBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[C@H](N)C(O)=O)=N[C@@H](CS)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[CH](N)C(O)=O)=N[CH](CS)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(c(c(cn1)COP(=O)(O)O)/C(=N/[C@@H](CS)C(=O)O)/NCCCC[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(c(cn1)COP(=O)(O)O)C(=NC(CS)C(=O)O)NCCCCC(C(=O)O)N)O |
