1JO
Summary
| Name: | D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine |
| Formula: | C20 H29 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 439.526 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-(4-phenylbutylsulfanyl)propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | SPNPDBZHKQLXQG-CVEARBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](CCC(=O)N[C@@H](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCC(=O)N[CH](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
