| Properties | Image |
|---|
| MNX_ID | MNXM1127335 |
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| reference | chebi:164758 |
| formula | C22H31N5O6 |
| global charge | 0 |
| mol weight | 461.519 |
| InChIKey | HJXOFWKCWLHYIJ-SZMVWBNQSA-N |
| InChI | InChI=1S/C22H31N5O6/c23-10-4-3-7-17(21(31)27-18(22(32)33)8-9-19(28)29)26-20(30)15(24)11-13-12-25-16-6-2-1-5-14(13)16/h1-2,5-6,12,15,17-18,25H,3-4,7-11,23-24H2,(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t15-,17-,18-/m0/s1 |
| SMILES | NCCCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H31N5O6/c23-10-4-3-7-17(21(31)27-18(22(32)33)8-9-19(28)29)26-20(30)15(24)11-13-12-25-16-6-2-1-5-14(13)16/h1-2,5-6,12,15,17-18,25H,3-4,7-11,23-24H2,(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t15-,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:6]=[C:16]2[C:14](=[CH:5]1)[C:13]([CH2:11][C@@H:15]([C:20](=[N:26][C@@H:17]([CH2:7][CH2:3][CH2:4][CH2:10][NH2:23])[C:21](=[N:27][C@@H:18]([CH2:8][CH2:9][C:19](=[O:28])[OH:29])[C:22](=[O:32])[OH:33])[OH:31])[OH:30])[NH2:24])=[CH:12][NH:25]2 |
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