Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 24U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
2 InChIKey InChI 1.03 RYAZZWWVNUWKNB-AWEZNQCLSA-N
3 SMILES ACDLabs 10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2
4 SMILES CACTVS 3.385 CCCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
5 SMILES OpenEye OEToolkits 1.7.5 CCCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N
6 Canonical SMILES CACTVS 3.385 CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
7 Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC)\N