Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1JE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
2 InChIKey InChI 1.03 DKHFCUNJXIAWGU-MRXNPFEDSA-N
3 SMILES ACDLabs 12.01 O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
4 SMILES CACTVS 3.370 CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
5 SMILES OpenEye OEToolkits 1.7.6 CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O
6 Canonical SMILES CACTVS 3.370 CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O