Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F8V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1
2 InChIKey InChI 1.03 MRHUCFAJTNKMCG-DHUJRADRSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
4 SMILES CACTVS 3.385 CS[C]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
5 SMILES OpenEye OEToolkits 2.0.6 CSC1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F
6 Canonical SMILES CACTVS 3.385 CS[C@]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CS[C@]1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F