JLL
Summary
| Name: | (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid |
| Synonyms: | Iron-Porphyrin |
| Formula: | C48 H60 N12 O12 S4 |
| Formal charge: | 0 |
| Formula weight: | 1125.323 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(1~{R},4~{S},5~{Z},10~{Z},14~{Z},19~{Z})-15-[[[(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C48H60N12O12S4/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44/h9-18,25,31,35-40,43-44,51,54H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72)/b27-17-,28-18-,32-29-,34-30-/t25-,31+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1 |
| InChIKey | InChI | 1.06 | GOHRVMOEJJKEAR-NBUULTOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NC/C3=C/4C=CC(=N/4)\C=C5/N\C(=C(CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)/C8=NC(=C\[C@@H]9N[C@H]3C=C9)/C=C8)C=C5 |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(=C[CH]9N[CH]3C=C9)C=C8)C=C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NC/C/3=C/4\C=CC(=N4)/C=C\5/C=C/C(=C(/C6=N/C(=C\[C@H]7C=C[C@@H]3N7)/C=C6)\CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)/N5)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C2C(C(S1)CCCCC(=O)NC(CS(=O)(=O)O)C(=O)NCC3=C4C=CC(=N4)C=C5C=CC(=C(C6=NC(=CC7C=CC3N7)C=C6)CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)N5)NC(=O)N2 |
