| Properties | Image |
|---|
| MNX_ID | MNXM1124359 |
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| reference | chebi:161763 |
| formula | C20H29N5O4S |
| global charge | 0 |
| mol weight | 435.55 |
| InChIKey | PXEGEYISOXISDV-XIRDDKMYSA-N |
| InChI | InChI=1S/C20H29N5O4S/c21-8-4-3-7-16(20(28)29)24-19(27)17(25-18(26)14(22)11-30)9-12-10-23-15-6-2-1-5-13(12)15/h1-2,5-6,10,14,16-17,23,30H,3-4,7-9,11,21-22H2,(H,24,27)(H,25,26)(H,28,29)/t14-,16-,17-/m0/s1 |
| SMILES | NCCCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H29N5O4S/c21-8-4-3-7-16(20(28)29)24-19(27)17(25-18(26)14(22)11-30)9-12-10-23-15-6-2-1-5-13(12)15/h1-2,5-6,10,14,16-17,23,30H,3-4,7-9,11,21-22H2,(H,24,27)(H,25,26)(H,28,29)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:6]=[C:15]2[C:13](=[CH:5]1)[C:12]([CH2:9][C@@H:17]([C:19](=[N:24][C@@H:16]([CH2:7][CH2:3][CH2:4][CH2:8][NH2:21])[C:20](=[O:28])[OH:29])[OH:27])[N:25]=[C:18]([C@H:14]([CH2:11][SH:30])[NH2:22])[OH:26])=[CH:10][NH:23]2 |
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