Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4I9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
2 InChIKey InChI 1.03 IUYFODOLXCDVEV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
4 SMILES CACTVS 3.385 Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3
6 Canonical SMILES CACTVS 3.385 Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3