Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 08K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
2 InChIKey InChI 1.03 UYIVCPRWMLOCSB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
4 SMILES CACTVS 3.370 CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
5 SMILES OpenEye OEToolkits 1.7.2 Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl
6 Canonical SMILES CACTVS 3.370 CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl