Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JZC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H30N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4,6,10,15-16,27-28H,1,3,5,7-9,11-14,17H2/b4-2+,10-6+,25-19-
2 InChIKey InChI 1.03 NHVOTZLAUSUFLW-LUHBRQSQSA-N
3 SMILES ACDLabs 11.02 O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23
4 SMILES CACTVS 3.352 Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1)=NOCC(=O)N3CCCCC3
5 SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O)O
6 Canonical SMILES CACTVS 3.352 Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1)=N/OCC(=O)N3CCCCC3
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c2c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O)O