Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 5L7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3
2 InChIKey InChI 1.03 PHGVAPZBZABAJF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C
4 SMILES CACTVS 3.385 CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C
5 SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O
6 Canonical SMILES CACTVS 3.385 CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O