Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PZN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p-1/t19-,21-/m0/s1
2 InChIKey InChI 1.03 XIMITGPWYYFUQF-FPOVZHCZSA-M
3 SMILES ACDLabs 10.04 [O-]C(=O)CC(C(=O)CN(CCCCCC)C)NC(=O)C(N1C(=O)C(=NC(=C1)C(C)(C)C)NCc2nonc2C)CC
4 SMILES CACTVS 3.341 CCCCCCN(C)CC(=O)[CH](CC([O-])=O)NC(=O)[CH](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCN(C)CC(=O)C(CC(=O)[O-])NC(=O)C(CC)N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C
6 Canonical SMILES CACTVS 3.341 CCCCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC[N@](C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C