Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2FC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1
2 InChIKey InChI 1.03 QTWWLOSRVGQGNN-OAQYLSRUSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3
4 SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](NC(=O)c4ccccc4)c3c2
5 SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)Nc2ccc3c(c2)C(CCC3)NC(=O)c4ccccc4
6 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4ccccc4