Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : IYV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/t3-,4-,5+,6-,7-,8-,9-/m1/s1
2 InChIKey InChI 1.06 AEEIMWYSDWZKAT-HJTGYUAHSA-N
3 SMILES CACTVS 3.385 CS[CH]1O[CH]([CH](N)[CH](C)O)[CH](O)[CH](O)[CH]1O
4 SMILES OpenEye OEToolkits 2.0.7 CC(C(C1C(C(C(C(O1)SC)O)O)O)N)O
5 Canonical SMILES CACTVS 3.385 CS[C@H]1O[C@H]([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)N)O