| Properties | Image |
|---|
| MNX_ID | MNXM1123390 |
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| reference | chebi:160791 |
| formula | C17H22N4O7 |
| global charge | 0 |
| mol weight | 394.384 |
| InChIKey | IDDMGSKZQDEDGA-SRVKXCTJSA-N |
| InChI | InChI=1S/C17H22N4O7/c18-10(7-14(23)24)15(25)20-11(6-9-4-2-1-3-5-9)16(26)21-12(17(27)28)8-13(19)22/h1-5,10-12H,6-8,18H2,(H2,19,22)(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1 |
| SMILES | NC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C17H22N4O7/c18-10(7-14(23)24)15(25)20-11(6-9-4-2-1-3-5-9)16(26)21-12(17(27)28)8-13(19)22/h1-5,10-12H,6-8,18H2,(H2,19,22)(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:9]([CH2:6][C@@H:11]([C:16](=[N:21][C@@H:12]([CH2:8][C:13](=[NH:19])[OH:22])[C:17](=[O:27])[OH:28])[OH:26])[N:20]=[C:15]([C@H:10]([CH2:7][C:14](=[O:23])[OH:24])[NH2:18])[OH:25])[CH:5]=[CH:3]1 |
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