Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 68F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
2 InChIKey InChI 1.03 FSZVPMVCORPBFY-OPEDVLRTSA-N
3 SMILES ACDLabs 12.01 OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O
4 SMILES CACTVS 3.385 C[CH]1N[CH](CCCC[CH]2N[CH](C)[CH](O)[CH]2O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 2.0.4 CC1C(C(C(N1)CCCCC2C(C(C(N2)C)O)O)O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H]1N[C@@H](CCCC[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H]1[C@H]([C@H]([C@@H](N1)CCCC[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O)O)O