Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 70K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H29N5O4/c1-28(17-5-7-18(8-6-17)29-11-13-34-14-12-29)24(32)20-15-19-21(16-22(20)31)26-27-23(19)25(33)30-9-3-2-4-10-30/h5-8,15-16,31H,2-4,9-14H2,1H3,(H,26,27)
2 InChIKey InChI 1.03 XZAKFVDWQZYSCF-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
4 SMILES OpenEye OEToolkits 2.0.5 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5
5 Canonical SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
6 Canonical SMILES OpenEye OEToolkits 2.0.5 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5