| Properties | Image |
|---|
| MNX_ID | MNXM1127526 |
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| reference | chebi:164953 |
| formula | C21H35N9O5 |
| global charge | 0 |
| mol weight | 493.569 |
| InChIKey | WTXQBCCKXIKKHB-JYJNAYRXSA-N |
| InChI | InChI=1S/C21H35N9O5/c22-14(11-12-5-7-13(31)8-6-12)17(32)29-15(3-1-9-27-20(23)24)18(33)30-16(19(34)35)4-2-10-28-21(25)26/h5-8,14-16,31H,1-4,9-11,22H2,(H,29,32)(H,30,33)(H,34,35)(H4,23,24,27)(H4,25,26,28)/t14-,15-,16-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H35N9O5/c22-14(11-12-5-7-13(31)8-6-12)17(32)29-15(3-1-9-27-20(23)24)18(33)30-16(19(34)35)4-2-10-28-21(25)26/h5-8,14-16,31H,1-4,9-11,22H2,(H,29,32)(H,30,33)(H,34,35)(H4,23,24,27)(H4,25,26,28)/t14-,15-,16-/m0/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:3][C@@H:15]([C:18](=[N:30][C@@H:16]([CH2:4][CH2:2][CH2:10][NH:28][C:21](=[NH:25])[NH2:26])[C:19](=[O:34])[OH:35])[OH:33])[N:29]=[C:17]([C@H:14]([CH2:11][C:12]1=[CH:6][CH:8]=[C:13]([OH:31])[CH:7]=[CH:5]1)[NH2:22])[OH:32])[CH2:9][NH:27][C:20](=[NH:23])[NH2:24] |
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