Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W71    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
2 InChIKey InChI 1.03 FKLJPTJMIBLJAV-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3
4 SMILES CACTVS 3.341 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
5 SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3
6 Canonical SMILES CACTVS 3.341 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3