Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FJD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1
2 InChIKey InChI 1.03 AYOZEWNCAPQIAE-ZQEOTTOMSA-N
3 SMILES CACTVS 3.352 C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4oc(cn4)c5sc(Cl)cc5
4 SMILES OpenEye OEToolkits 1.6.1 C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4ncc(o4)c5ccc(s5)Cl
5 Canonical SMILES CACTVS 3.352 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4oc(cn4)c5sc(Cl)cc5
6 Canonical SMILES OpenEye OEToolkits 1.6.1 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ncc(o4)c5ccc(s5)Cl