Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UZ2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31)
2 InChIKey InChI 1.03 QIXCWPPRGHCUNI-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
4 SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C
5 Canonical SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C