Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GFN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1
2 InChIKey InChI 1.03 XUBOMFCQGDBHNK-JTQLQIEISA-N
3 SMILES ACDLabs 12.01 CC4CN(c2c(F)cc1C(C(=CN(c1c2OC)C3CC3)C(O)=O)=O)CCN4
4 SMILES CACTVS 3.385 COc1c(N2CCN[CH](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 CC1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
6 Canonical SMILES CACTVS 3.385 COc1c(N2CCN[C@@H](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F