GC5
Summary
Name: | S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-hex-2-enethioate |
Formula: | C17 H31 N2 O8 P S |
Formal charge: | 0 |
Formula weight: | 454.475 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{Z})-hex-2-enethioate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C17H31N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h6-7,15,22H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/b7-6-/t15-/m0/s1 |
InChIKey | InChI | 1.06 | IGFUSVMDVYHKKE-XHPSBEMXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC\C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
SMILES | CACTVS | 3.385 | CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |