Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZVE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C10H14F3N3/c1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7/h6-7,14H,2-5H2,1H3/t7-/m1/s1
2 InChIKey InChI 1.06 ZPUMPEAGLZCEBQ-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 Cn1cc(nc1C1CNCCC1)C(F)(F)F
4 SMILES CACTVS 3.385 Cn1cc(nc1[CH]2CCCNC2)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1C2CCCNC2)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F