Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JNX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1
2 InChIKey InChI 1.06 GMTLEACBDXZSEB-SGEDMPRTSA-N
3 SMILES CACTVS 3.385 CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 COC(C1N=C(C(CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2
5 Canonical SMILES CACTVS 3.385 CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H](COC(N)=O)C(=N2)C(O)=O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2