Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7RD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
2 InChIKey InChI 1.03 YWCFDTCBMVZYIG-ATWMFIQVSA-N
3 SMILES ACDLabs 12.01 O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
4 SMILES CACTVS 3.385 CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
5 SMILES OpenEye OEToolkits 1.9.2 CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C
6 Canonical SMILES CACTVS 3.385 C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C