Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FFZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1
2 InChIKey InChI 1.03 CNKULZYKNGMIIR-BJKOFHAPSA-N
3 SMILES ACDLabs 12.01 COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4
4 SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC