Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PU8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
2 InChIKey InChI 1.03 IVPCTHKPOPQMSX-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC)N
4 SMILES CACTVS 3.341 CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
5 SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC
6 Canonical SMILES CACTVS 3.341 CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC