Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H17    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21ClN2O2/c1-2-21(26)24-11-5-10-19(24)16-7-3-6-15(12-16)13-20(25)23-18-9-4-8-17(22)14-18/h2-4,6-9,12,14,19H,1,5,10-11,13H2,(H,23,25)/t19-/m1/s1
2 InChIKey InChI 1.03 HVSHMSOMUBRQOZ-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 N(C(Cc2cccc(C1CCCN1C(=O)[C@H]=C)c2)=O)c3cccc(c3)Cl
4 SMILES CACTVS 3.385 Clc1cccc(NC(=O)Cc2cccc(c2)[CH]3CCCN3C(=O)C=C)c1
5 SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)N1CCCC1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
6 Canonical SMILES CACTVS 3.385 Clc1cccc(NC(=O)Cc2cccc(c2)[C@H]3CCCN3C(=O)C=C)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)N1CCC[C@@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl