| Properties | Image |
|---|
| MNX_ID | MNXM1127451 |
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| reference | chebi:164877 |
| formula | C25H27N5O4S |
| global charge | 0 |
| mol weight | 493.589 |
| InChIKey | AGSYHLPWNXGVSG-NYVOZVTQSA-N |
| InChI | InChI=1S/C25H27N5O4S/c26-18(9-14-11-27-19-7-3-1-5-16(14)19)23(31)29-21(24(32)30-22(13-35)25(33)34)10-15-12-28-20-8-4-2-6-17(15)20/h1-8,11-12,18,21-22,27-28,35H,9-10,13,26H2,(H,29,31)(H,30,32)(H,33,34)/t18-,21-,22-/m0/s1 |
| SMILES | N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C25H27N5O4S/c26-18(9-14-11-27-19-7-3-1-5-16(14)19)23(31)29-21(24(32)30-22(13-35)25(33)34)10-15-12-28-20-8-4-2-6-17(15)20/h1-8,11-12,18,21-22,27-28,35H,9-10,13,26H2,(H,29,31)(H,30,32)(H,33,34)/t18-,21-,22-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][CH:7]=[C:19]2[C:16](=[CH:5]1)[C:14]([CH2:9][C@@H:18]([C:23](=[N:29][C@@H:21]([CH2:10][C:15]1=[CH:12][NH:28][C:20]3=[CH:8][CH:4]=[CH:2][CH:6]=[C:17]13)[C:24](=[N:30][C@@H:22]([CH2:13][SH:35])[C:25](=[O:33])[OH:34])[OH:32])[OH:31])[NH2:26])=[CH:11][NH:27]2 |
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