Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2RN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H15N3O/c24-17-8-4-7-16(13-17)19-18(14-9-11-21-12-10-14)22-20(23-19)15-5-2-1-3-6-15/h1-13,24H,(H,22,23)
2 InChIKey InChI 1.03 KPDQHNUZQHJLSJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2c(c(c1cccc(O)c1)nc2c3ccccc3)c4ccncc4
4 SMILES CACTVS 3.385 Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O
6 Canonical SMILES CACTVS 3.385 Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O