| Properties | Image |
|---|
| MNX_ID | MNXM1120479 |
 |
| reference | chebi:157816 |
| formula | C16H26N6O5S |
| global charge | 0 |
| mol weight | 414.488 |
| InChIKey | NKRWVZQTPXPNRZ-SRVKXCTJSA-N |
| InChI | InChI=1S/C16H26N6O5S/c1-28-5-4-11(15(25)22-12(16(26)27)2-3-13(18)23)21-14(24)10(17)6-9-7-19-8-20-9/h7-8,10-12H,2-6,17H2,1H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C16H26N6O5S/c1-28-5-4-11(15(25)22-12(16(26)27)2-3-13(18)23)21-14(24)10(17)6-9-7-19-8-20-9/h7-8,10-12H,2-6,17H2,1H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:28][CH2:5][CH2:4][C@@H:11]([C:15](=[N:22][C@@H:12]([CH2:2][CH2:3][C:13](=[NH:18])[OH:23])[C:16](=[O:26])[OH:27])[OH:25])[N:21]=[C:14]([C@H:10]([CH2:6][C:9]1=[CH:7][N:19]=[CH:8][NH:20]1)[NH2:17])[OH:24] |
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