| Properties | Image |
|---|
| MNX_ID | MNXM1127486 |
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| reference | chebi:164913 |
| formula | C22H33N7O4 |
| global charge | 0 |
| mol weight | 459.551 |
| InChIKey | MBLJBGZWLHTJBH-SZMVWBNQSA-N |
| InChI | InChI=1S/C22H33N7O4/c1-12(2)18(20(31)28-17(21(32)33)8-5-9-26-22(24)25)29-19(30)15(23)10-13-11-27-16-7-4-3-6-14(13)16/h3-4,6-7,11-12,15,17-18,27H,5,8-10,23H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H4,24,25,26)/t15-,17-,18-/m0/s1 |
| SMILES | CC(C)[C@H](NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H33N7O4/c1-12(2)18(20(31)28-17(21(32)33)8-5-9-26-22(24)25)29-19(30)15(23)10-13-11-27-16-7-4-3-6-14(13)16/h3-4,6-7,11-12,15,17-18,27H,5,8-10,23H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H4,24,25,26)/t15-,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[C@@H:18]([C:20](=[N:28][C@@H:17]([CH2:8][CH2:5][CH2:9][NH:26][C:22](=[NH:24])[NH2:25])[C:21](=[O:32])[OH:33])[OH:31])[N:29]=[C:19]([C@H:15]([CH2:10][C:13]1=[CH:11][NH:27][C:16]2=[CH:7][CH:4]=[CH:3][CH:6]=[C:14]12)[NH2:23])[OH:30] |
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