| Properties | Image |
|---|
| MNX_ID | MNXM168305 |
 |
| reference | sabiorkM:25993 |
| formula | C34H36FeN4O4S2 |
| global charge | 0 |
| mol weight | 684.665 |
| InChIKey | XSWPXBWSKQRBRZ-CCWHGNGXSA-L |
| InChI | InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;/t19-,20-;/m0./s1 |
| SMILES | CC1=C2/C=C3[N-]C(=C\C4=N/C(=C\C5=N/C(=C\C(=C1[C@H](C)S)N2)C(C)=C5[C@H](C)S)C(C)=C4CCC(=O)O)/C(CCC(=O)[O-])=C\3C.[Fe+2] |
MNX internals
| InChI (mnx) | InChI=1/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;/t19-,20-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:15]1=[C:21]([CH2:7][CH2:9][C:31](=[O:39])[OH:40])/[C:27]2=[CH:14]/[C:28]3=[NH+:36]/[C:24](=[CH:12]\[C:29]4=[N:38]/[C:26](=[CH:13]\[C:30]5=[C:33]([C@H:19]([CH3:5])[SH:43])[C:17]([CH3:3])=[C:25](/[CH:11]=[C:23]/1[N-:35]2)[NH:37]5)[C:18]([CH3:4])=[C:34]4[C@H:20]([CH3:6])[SH:44])[C:16]([CH3:2])=[C:22]3[CH2:8][CH2:10][C:32](=[O:41])[OH:42].[Fe+2:45] |
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