Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G7W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+
2 InChIKey InChI 1.03 UNZLHTLRBOOXGC-MDZDMXLPSA-N
3 SMILES CACTVS 3.385 CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
4 SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)C=CC(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N
5 Canonical SMILES CACTVS 3.385 CC(C)n1nc(c2ccc(NC(=O)\C=C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)/C=C/C(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N