Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : EVK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
2 InChIKey InChI 1.03 KSERXGMCDHOLSS-LJQANCHMSA-N
3 SMILES CACTVS 3.385 CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
4 SMILES OpenEye OEToolkits 2.0.6 CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl
5 Canonical SMILES CACTVS 3.385 CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl