Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 92T    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
2 InChIKey InChI 1.03 MYNRZMIPPXBMLY-WKILWMFISA-N
3 SMILES CACTVS 3.385 Clc1ccccc1n2c(nnc2c3ccncn3)[CH]4C[CH](C4)N5C(=O)Nc6cc(ccc56)C#N
4 SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl
5 Canonical SMILES CACTVS 3.385 Clc1ccccc1n2c(nnc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6cc(ccc56)C#N
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl