Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CPF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
2 InChIKey InChI 1.03 MYSWGUAQZAJSOK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC2)N(C=3)C4CC4
4 SMILES CACTVS 3.370 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
5 SMILES OpenEye OEToolkits 1.7.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4
6 Canonical SMILES CACTVS 3.370 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4