Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H58    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/t11-,13-,14+,15-;;/m0../s1
2 InChIKey InChI 1.03 UONBANSHCODUCX-RDDIDZLJSA-N
3 SMILES ACDLabs 12.01 [Fe](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C3O)C
4 SMILES CACTVS 3.370 C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
6 Canonical SMILES CACTVS 3.370 C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O