Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2F5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)
2 InChIKey InChI 1.03 YWFDAAMTUBHJGI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5
4 SMILES CACTVS 3.385 O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5
6 Canonical SMILES CACTVS 3.385 O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5