種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCCNC(\SCC(N)C(=O)O)=[NH2+] |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCCNC(=[NH2+])SC[C@H](N)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](CCCNC(=[NH2+])SC[CH](N)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])SC[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | C(CC(C(=O)O)N)CNC(=[NH2+])SCC(C(=O)O)N |
InChI | InChI | 1.03 | InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1 |
InChIKey | InChI | 1.03 | FBDBZWJNHYXEKT-WDSKDSINSA-O |