Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3KC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)
2 InChIKey InChI 1.03 JBHMPWHPXOOFNL-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4
4 SMILES CACTVS 3.352 Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O
6 Canonical SMILES CACTVS 3.352 Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O