| Properties | Image |
|---|
| MNX_ID | MNXM1123886 |
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| reference | chebi:161288 |
| formula | C20H31N7O5 |
| global charge | 0 |
| mol weight | 449.512 |
| InChIKey | XWBJLKDCHJVKAK-KKUMJFAQSA-N |
| InChI | InChI=1S/C20H31N7O5/c21-13(11-12-5-2-1-3-6-12)17(29)26-14(7-4-10-25-20(23)24)18(30)27-15(19(31)32)8-9-16(22)28/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,28)(H,26,29)(H,27,30)(H,31,32)(H4,23,24,25)/t13-,14-,15-/m0/s1 |
| SMILES | NC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H31N7O5/c21-13(11-12-5-2-1-3-6-12)17(29)26-14(7-4-10-25-20(23)24)18(30)27-15(19(31)32)8-9-16(22)28/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,28)(H,26,29)(H,27,30)(H,31,32)(H4,23,24,25)/t13-,14-,15-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:12]([CH2:11][C@@H:13]([C:17](=[N:26][C@@H:14]([CH2:7][CH2:4][CH2:10][NH:25][C:20](=[NH:23])[NH2:24])[C:18](=[N:27][C@@H:15]([CH2:8][CH2:9][C:16](=[NH:22])[OH:28])[C:19](=[O:31])[OH:32])[OH:30])[OH:29])[NH2:21])[CH:6]=[CH:3]1 |
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