160
Summary
| Name: | 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID |
| Formula: | C20 H24 N2 O8 S5 |
| Formal charge: | 0 |
| Formula weight: | 580.738 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-({[3-({[2-({[5-(methylsulfonyl)thiophen-2-yl]carbonyl}amino)ethyl]disulfanyl}methyl)phenyl]sulfonyl}amino)-4-oxopentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-3-[[3-[2-[(5-methylsulfonylthiophen-2-yl)carbonylamino]ethyldisulfanylmethyl]phenyl]sulfonylamino]-4-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1sc(cc1)S(=O)(=O)C)NCCSSCc2cccc(c2)S(=O)(=O)NC(C(=O)C)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1 |
| SMILES | CACTVS | 3.341 | CC(=O)[CH](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C(CC(=O)O)NS(=O)(=O)c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H24N2O8S5/c1-13(23)16(11-18(24)25)22-35(29,30)15-5-3-4-14(10-15)12-32-31-9-8-21-20(26)17-6-7-19(33-17)34(2,27)28/h3-7,10,16,22H,8-9,11-12H2,1-2H3,(H,21,26)(H,24,25)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | VIJJMTFSKSTKFB-INIZCTEOSA-N |
