Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 5YC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3
2 InChIKey InChI 1.03 MAVHHQOKQQPPKJ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
4 SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3
5 Canonical SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
6 Canonical SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3