Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PU1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
2 InChIKey InChI 1.03 KCIOVTSUEXGUFJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N
4 SMILES CACTVS 3.341 COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
5 SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N
6 Canonical SMILES CACTVS 3.341 COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N