| Properties | Image |
|---|
| MNX_ID | MNXM11862 |
 |
| reference | metacycM:CPDQT-434 |
| formula | C20H24N5O6S2 |
| global charge | -1 |
| mol weight | 494.575 |
| InChIKey | WJEGHYZNKDEWFC-ZFWWWQNUSA-M |
| InChI | InChI=1S/C20H25N5O6S2/c21-13(19(30)31)5-6-16(26)25-15(18(29)23-9-17(27)28)10-33-20(32)24-8-11-7-22-14-4-2-1-3-12(11)14/h1-4,7,13,15,22H,5-6,8-10,21H2,(H,23,29)(H,24,32)(H,25,26)(H,27,28)(H,30,31)/p-1/t13-,15-/m0/s1 |
| SMILES | [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=S)NCC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C20H25N5O6S2/c21-13(19(30)31)5-6-16(26)25-15(18(29)23-9-17(27)28)10-33-20(32)24-8-11-7-22-14-4-2-1-3-12(11)14/h1-4,7,13,15,22H,5-6,8-10,21H2,(H,23,29)(H,24,32)(H,25,26)(H,27,28)(H,30,31)/t13-,15-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:14]2[C:12](=[CH:3]1)[C:11]([CH2:8][N:24]=[C:20]([SH:32])[S:33][CH2:10][C@@H:15]([C:18](=[N:23][CH2:9][C:17](=[O:27])[OH:28])[OH:29])[N:25]=[C:16]([CH2:6][CH2:5][C@@H:13]([C:19](=[O:30])[OH:31])[NH2:21])[OH:26])=[CH:7][NH:22]2 |
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