| Properties | Image |
|---|
| MNX_ID | MNXM1127045 |
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| reference | chebi:164462 |
| formula | C22H31N7O4 |
| global charge | 0 |
| mol weight | 457.535 |
| InChIKey | VIWQOOBRKCGSDK-RYQLBKOJSA-N |
| InChI | InChI=1S/C22H31N7O4/c23-15(11-13-12-27-16-6-2-1-5-14(13)16)19(30)28-17(7-3-9-26-22(24)25)20(31)29-10-4-8-18(29)21(32)33/h1-2,5-6,12,15,17-18,27H,3-4,7-11,23H2,(H,28,30)(H,32,33)(H4,24,25,26)/t15-,17-,18+/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N1CCC[C@@H]1C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H31N7O4/c23-15(11-13-12-27-16-6-2-1-5-14(13)16)19(30)28-17(7-3-9-26-22(24)25)20(31)29-10-4-8-18(29)21(32)33/h1-2,5-6,12,15,17-18,27H,3-4,7-11,23H2,(H,28,30)(H,32,33)(H4,24,25,26)/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:19](=[N:28][C@@H:17]([CH2:7][CH2:3][CH2:9][NH:26][C:22](=[NH:24])[NH2:25])[C:20]([N:29]1[CH2:10][CH2:4][CH2:8][C@@H:18]1[C:21](=[O:32])[OH:33])=[O:31])[OH:30])[NH2:23])=[CH:12][NH:27]2 |
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