| Properties | Image |
|---|
| MNX_ID | MNXM1123319 |
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| reference | chebi:160720 |
| formula | C21H28N4O6S |
| global charge | 0 |
| mol weight | 464.544 |
| InChIKey | YAWKHFKCNSXYDS-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H28N4O6S/c1-32-9-8-14(22)19(28)24-16(6-7-18(26)27)20(29)25-17(21(30)31)10-12-11-23-15-5-3-2-4-13(12)15/h2-5,11,14,16-17,23H,6-10,22H2,1H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t14-,16-,17-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H28N4O6S/c1-32-9-8-14(22)19(28)24-16(6-7-18(26)27)20(29)25-17(21(30)31)10-12-11-23-15-5-3-2-4-13(12)15/h2-5,11,14,16-17,23H,6-10,22H2,1H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:32][CH2:9][CH2:8][C@@H:14]([C:19](=[N:24][C@@H:16]([CH2:6][CH2:7][C:18](=[O:26])[OH:27])[C:20](=[N:25][C@@H:17]([CH2:10][C:12]1=[CH:11][NH:23][C:15]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:13]12)[C:21](=[O:30])[OH:31])[OH:29])[OH:28])[NH2:22] |
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