Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BYU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)
2 InChIKey InChI 1.03 ZQYUWUUBHKOFPC-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
4 SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C
5 Canonical SMILES CACTVS 3.385 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C