Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : JXA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1
2 InChIKey InChI 1.03 QVWPLFTVMWIDFF-UPJWGTAASA-N
3 SMILES ACDLabs 12.01 C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
4 SMILES CACTVS 3.385 O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
5 SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O
6 Canonical SMILES CACTVS 3.385 O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O