Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8ZD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H37F3N4O2/c1-4-9-20(3)34-16-14-24(15-17-34)35(19-21-10-6-7-13-25(21)33-26(36)5-2)27(37)32-23-12-8-11-22(18-23)28(29,30)31/h6-8,10-13,18,20,24H,4-5,9,14-17,19H2,1-3H3,(H,32,37)(H,33,36)/t20-/m1/s1
2 InChIKey InChI 1.03 UHTIDTWXNLTVFU-HXUWFJFHSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C)Cc3ccccc3NC(CC)=O
4 SMILES CACTVS 3.385 CCC[CH](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.6 CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F