Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CKM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
2 InChIKey InChI 1.03 PKXSVHQEPFONSZ-LXFBAYGMSA-N
3 SMILES ACDLabs 12.01 C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
4 SMILES CACTVS 3.385 C[CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
5 SMILES OpenEye OEToolkits 2.0.6 CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
6 Canonical SMILES CACTVS 3.385 C[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F