Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1C0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)
2 InChIKey InChI 1.03 BYQYZNOLMVIJLY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
4 SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
5 SMILES OpenEye OEToolkits 1.7.6 B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O
6 Canonical SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
7 Canonical SMILES OpenEye OEToolkits 1.7.6 B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O