Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : PIM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
2 InChIKey InChI 1.03 XHLKOHSAWQPOFO-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 n2cc(c1ccccc1)nc2
4 SMILES CACTVS 3.341 [nH]1cncc1c2ccccc2
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cnc[nH]2
6 Canonical SMILES CACTVS 3.341 [nH]1cncc1c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cnc[nH]2