| Properties | Image |
|---|
| MNX_ID | MNXM161421 |
 |
| reference | keggD:D10491 |
| formula | C29H32N11O12STc |
| global charge | 0 |
| mol weight | 856.707 |
| InChIKey | KBRRXXKXQGQKPD-LZVBVRJLSA-K |
| InChI | InChI=1S/C29H35N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18H,5-8,10-11,30H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q;;+3/p-3/t15-,16+,17-,18-;;/m0../s1 |
| SMILES | NC1=NC(=O)C2=C(N=CC(CNC3=CC=C(C(=O)N[C@H](CCC(=O)NC[C@H](N)C(=O)N4[C@@H](CC(=O)O)C(=O)N5[C@H](C(=O)O)CS[Tc]45=O)C(=O)O)C=C3)=N2)N1 |
MNX internals
| InChI (mnx) | InChI=1/C29H35N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18H,5-8,10-11,30H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q;;+3/t15-,16+,17-,18-;;/m0../s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:13](=[N:32][CH2:8][C:14]2=[CH:9][N:34]=[C:22]3[C:21](=[N:35]2)[C:26]([OH:47])=[N:40][C:29](=[NH:31])[NH:39]3)[CH:4]=[CH:2][C:12]1=[C:23]([NH:36][C@H:16]([CH2:5][CH2:6][C:19]([N-:33][CH2:10][C@@H:15]([C:24](=[N:37][C@@H:17]([CH2:7][C:20](=[O:42])[OH:43])[C:25](=[N:38][C@@H:18]([CH2:11][SH:52])[C:28](=[O:50])[OH:51])[OH:46])[OH:45])[NH3+:30])=[O:41])[C:27](=[O:48])[OH:49])[OH:44].[O:53].[Tc+3:54] |
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