| Properties | Image |
|---|
| MNX_ID | MNXM1121993 |
 |
| reference | chebi:159382 |
| formula | C22H33N7O4S |
| global charge | 0 |
| mol weight | 491.618 |
| InChIKey | BXLDDWZOTGGNOJ-SZMVWBNQSA-N |
| InChI | InChI=1S/C22H33N7O4S/c1-34-10-8-17(21(32)33)28-20(31)18(11-13-12-27-16-7-3-2-5-14(13)16)29-19(30)15(23)6-4-9-26-22(24)25/h2-3,5,7,12,15,17-18,27H,4,6,8-11,23H2,1H3,(H,28,31)(H,29,30)(H,32,33)(H4,24,25,26)/t15-,17-,18-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H33N7O4S/c1-34-10-8-17(21(32)33)28-20(31)18(11-13-12-27-16-7-3-2-5-14(13)16)29-19(30)15(23)6-4-9-26-22(24)25/h2-3,5,7,12,15,17-18,27H,4,6,8-11,23H2,1H3,(H,28,31)(H,29,30)(H,32,33)(H4,24,25,26)/t15-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:34][CH2:10][CH2:8][C@@H:17]([C:21](=[O:32])[OH:33])[N:28]=[C:20]([C@H:18]([CH2:11][C:13]1=[CH:12][NH:27][C:16]2=[CH:7][CH:3]=[CH:2][CH:5]=[C:14]12)[N:29]=[C:19]([C@H:15]([CH2:6][CH2:4][CH2:9][NH:26][C:22](=[NH:24])[NH2:25])[NH2:23])[OH:30])[OH:31] |
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