Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 27U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
2 InChIKey InChI 1.03 RNZKCCPFUWHBFY-IBGZPJMESA-N
3 SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
4 SMILES CACTVS 3.370 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCc3ccccc3)cc1
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
6 Canonical SMILES CACTVS 3.370 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)\N