Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0SW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)
2 InChIKey InChI 1.03 YKOSADJQCBRMRR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2c1c(cccc1)c(nc2)NCCc3ccccc3
4 SMILES CACTVS 3.370 C(Cc1ccccc1)Nc2ncnc3ccccc23
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2c3ccccc3ncn2
6 Canonical SMILES CACTVS 3.370 C(Cc1ccccc1)Nc2ncnc3ccccc23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2c3ccccc3ncn2