B6F
Summary
| Name: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron |
| Formula: | C32 H38 Fe N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 630.579 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C3%10C%12=C%11C6=C3[Fe]4=564789%10C(=C4C=57)C9C=58 |
| InChI | InChI | 1.03 | InChI=1S/C27H37N4O4S.C5H.Fe/c32-22(20-11-5-6-12-20)13-3-1-9-17-28-24(33)15-4-2-10-18-29-25(34)16-8-7-14-23-26-21(19-36-23)30-27(35)31-26;1-2-4-5-3-1;/h21,23,26H,1-4,7-10,13-19H2,(H,28,33)(H,29,34)(H2,30,31,35);1H;/t21-,23-,26-;;/m0../s1 |
| InChIKey | InChI | 1.03 | GEJZIMWXLQTIFK-WOZYLDAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | [Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12 |
| SMILES | CACTVS | 3.370 | [Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[CH]%11%12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2 |
