Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W54    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
2 InChIKey InChI 1.03 JJDHAOLOHQTGMG-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
4 SMILES CACTVS 3.341 Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
5 SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
6 Canonical SMILES CACTVS 3.341 Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl