Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7LY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H26N4O2/c32-27(31-24-8-6-20-10-12-28-13-11-22(20)14-24)25-9-7-21(23-16-29-30-17-23)15-26(25)33-18-19-4-2-1-3-5-19/h1-9,14-17,28H,10-13,18H2,(H,29,30)(H,31,32)
2 InChIKey InChI 1.03 CZXJXUACNMVIHE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c5(NC(c3ccc(c1cnnc1)cc3OCc2ccccc2)=O)ccc4c(CCNCC4)c5
4 SMILES CACTVS 3.385 O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5
6 Canonical SMILES CACTVS 3.385 O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5