Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NRC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1
2 InChIKey InChI 1.06 LOFUGDOYUSJHEA-CQSZACIVSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(=O)OC
4 SMILES CACTVS 3.385 COC(=O)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC
6 Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC