Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VYG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H27F3N6O2/c1-2-14-16(17(24)28-19(25)27-14)30-11-4-12-31-18-15(5-3-8-26-18)29-9-6-13(7-10-29)20(21,22)23/h3,5,8,13H,2,4,6-7,9-12H2,1H3,(H4,24,25,27,28)
2 InChIKey InChI 1.03 KHPDUBAKUFVHPS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C(C)c1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3
4 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F