Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EOG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)
2 InChIKey InChI 1.03 GUTVZXOGCBCORY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
4 SMILES CACTVS 3.385 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
5 SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl
6 Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl