6SG
Summary
| Name: | S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione |
| Formula: | C23 H22 Fe N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 554.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{S},5~{S})-2-azanyl-5-[[(~{Z})-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-1-[2-oxidanylidene-2-(spiro[1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-2,4-diene-1,1'-1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-3,5-diene]-2'-ylmethylamino)ethyl]sulfanyl-prop-1-en-2-yl]amino]-5-oxidanyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H21N4O7S.C5H.Fe/c19-12(18(28)29)5-6-14(23)22-13(17(27)21-8-16(25)26)9-30-10-15(24)20-7-11-3-1-2-4-11;1-2-4-5-3-1;/h9,12,14,22-23H,5-8,10,19H2,(H,20,24)(H,21,27)(H,25,26)(H,28,29);1H;/b13-9-;;/t12-,14-;;/m0../s1 |
| InChIKey | InChI | 1.03 | YCCQHRSSRZGKAH-KIQGZJGMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Fe].N[C@@H](CC[C@H](O)N\C(=C/SCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2 |
| SMILES | CACTVS | 3.385 | [Fe].N[CH](CC[CH](O)NC(=CSCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C(C[C@@H](N/C(=C\SCC(=O)NCC12C3=C4[Fe]3156789(C4=C52)C1C6=C7C8=C91)/C(=O)NCC(=O)O)O)[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | C(CC(NC(=CSCC(=O)NCC12C3=C4[Fe]3156789(C4=C52)C1C6=C7C8=C91)C(=O)NCC(=O)O)O)C(C(=O)O)N |
