| Properties | Image |
|---|
| MNX_ID | MNXM1120628 |
 |
| reference | chebi:158009 |
| formula | C23H31N9O4 |
| global charge | 0 |
| mol weight | 497.56 |
| InChIKey | FWWJVUFXUQOEDM-WDSOQIARSA-N |
| InChI | InChI=1S/C23H31N9O4/c24-16(9-14-11-27-12-30-14)20(33)32-19(8-13-10-29-17-5-2-1-4-15(13)17)21(34)31-18(22(35)36)6-3-7-28-23(25)26/h1-2,4-5,10-12,16,18-19,29H,3,6-9,24H2,(H,27,30)(H,31,34)(H,32,33)(H,35,36)(H4,25,26,28)/t16-,18-,19-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C23H31N9O4/c24-16(9-14-11-27-12-30-14)20(33)32-19(8-13-10-29-17-5-2-1-4-15(13)17)21(34)31-18(22(35)36)6-3-7-28-23(25)26/h1-2,4-5,10-12,16,18-19,29H,3,6-9,24H2,(H,27,30)(H,31,34)(H,32,33)(H,35,36)(H4,25,26,28)/t16-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:17]2[C:15](=[CH:4]1)[C:13]([CH2:8][C@@H:19]([C:21](=[N:31][C@@H:18]([CH2:6][CH2:3][CH2:7][NH:28][C:23](=[NH:25])[NH2:26])[C:22](=[O:35])[OH:36])[OH:34])[N:32]=[C:20]([C@H:16]([CH2:9][C:14]1=[CH:11][N:27]=[CH:12][NH:30]1)[NH2:24])[OH:33])=[CH:10][NH:29]2 |
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