Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 974    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1
2 InChIKey InChI 1.03 PSJQZXADHMZXED-QGZVFWFLSA-O
3 SMILES ACDLabs 10.04 Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5
4 SMILES CACTVS 3.341 Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[CH](C5)C(O)=O)c3F)c2
5 SMILES OpenEye OEToolkits 1.5.0 Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)F
6 Canonical SMILES CACTVS 3.341 Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F