WT4
Summary
| Name: | N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine |
| Formula: | C14 H25 N3 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 395.495 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-6-[[(2S)-1-[[(2S)-3-methylsulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS |
| InChI | InChI | 1.03 | InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | QPRNCXQXRPJRSM-LPEHRKFASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N |
