Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5XI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H28N4O3/c1-21-17-5-3-4-6-18(17)24(19(21)25)16-9-11-22(12-10-16)15-7-13-23(14-8-15)20(26)27-2/h3-6,15-16H,7-14H2,1-2H3
2 InChIKey InChI 1.03 LFVHMTNJDWYMGD-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
4 SMILES OpenEye OEToolkits 2.0.7 CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC
5 Canonical SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC