| Properties | Image |
|---|
| MNX_ID | MNXM1127152 |
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| reference | chebi:164571 |
| formula | C20H28N4O4S |
| global charge | 0 |
| mol weight | 420.535 |
| InChIKey | OQMQBYOEAHVCGD-GQGQLFGLSA-N |
| InChI | InChI=1S/C20H28N4O4S/c1-3-11(2)17(20(27)28)24-19(26)16(10-29)23-18(25)14(21)8-12-9-22-15-7-5-4-6-13(12)15/h4-7,9,11,14,16-17,22,29H,3,8,10,21H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t11-,14-,16-,17-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H28N4O4S/c1-3-11(2)17(20(27)28)24-19(26)16(10-29)23-18(25)14(21)8-12-9-22-15-7-5-4-6-13(12)15/h4-7,9,11,14,16-17,22,29H,3,8,10,21H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t11-,14-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:11]([CH3:2])[C@@H:17]([C:20](=[O:27])[OH:28])[N:24]=[C:19]([C@H:16]([CH2:10][SH:29])[N:23]=[C:18]([C@H:14]([CH2:8][C:12]1=[CH:9][NH:22][C:15]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:13]12)[NH2:21])[OH:25])[OH:26] |
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