Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : SQO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H18N6O2/c22-14-10-7-12-13(8-11(10)17-9-18-14)20-15(19-12)16-1-2-21-3-5-23-6-4-21/h7-9H,1-6H2,(H2,16,19,20)(H,17,18,22)
2 InChIKey InChI 1.03 IQPSZZDLHUVVGO-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1c2cc3nc(nc3cc2N=CN1)NCCN4CCOCC4
4 SMILES CACTVS 3.341 O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12
5 SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O
6 Canonical SMILES CACTVS 3.341 O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O