Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 9JN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m1/s1
2 InChIKey InChI 1.03 ZNBOMXQVNVLXCZ-QGZVFWFLSA-N
3 SMILES CACTVS 3.385 NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
4 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4
5 Canonical SMILES CACTVS 3.385 NC[C@@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4