| Properties | Image |
| MNX_ID | MNXM1121341 |
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| reference | chebi:158729 |
| formula | C15H31N9O4S |
| global charge | 0 |
| mol weight | 433.539 |
| InChIKey | KJGNDQCYBNBXDA-GUBZILKMSA-N |
| InChI | InChI=1S/C15H31N9O4S/c16-8(3-1-5-21-14(17)18)11(25)23-9(4-2-6-22-15(19)20)12(26)24-10(7-29)13(27)28/h8-10,29H,1-7,16H2,(H,23,25)(H,24,26)(H,27,28)(H4,17,18,21)(H4,19,20,22)/t8-,9-,10-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C15H31N9O4S/c16-8(3-1-5-21-14(17)18)11(25)23-9(4-2-6-22-15(19)20)12(26)24-10(7-29)13(27)28/h8-10,29H,1-7,16H2,(H,23,25)(H,24,26)(H,27,28)(H4,17,18,21)(H4,19,20,22)/t8-,9-,10-/m0/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:3][C@@H:8]([C:11](=[N:23][C@@H:9]([CH2:4][CH2:2][CH2:6][NH:22][C:15](=[NH:19])[NH2:20])[C:12](=[N:24][C@@H:10]([CH2:7][SH:29])[C:13](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:16])[CH2:5][NH:21][C:14](=[NH:17])[NH2:18] |
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