Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WJ9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1
2 InChIKey InChI 1.06 GZMYLSJUNSCMTD-MOPGFXCFSA-N
3 SMILES CACTVS 3.385 C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C
4 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F
5 Canonical SMILES CACTVS 3.385 C[C@H](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C@H](C4)CC(F)(F)F)ccc3C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)CO)NC(=O)N4CC[C@H](C4)CC(F)(F)F