Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZPY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C34H38FN5O7S/c1-5-47-34(44)27-19-36-40(20-27)21-31(41)30(15-23-9-7-6-8-10-23)38-33(43)26-16-25(17-29(18-26)39(3)48(4,45)46)32(42)37-22(2)24-11-13-28(35)14-12-24/h6-14,16-20,22,30-31,41H,5,15,21H2,1-4H3,(H,37,42)(H,38,43)/t22-,30+,31+/m1/s1
2 InChIKey InChI 1.03 MTFQLBNDNYIGHD-OJXBSAKDSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3ncc(C(=O)OCC)c3)Cc4ccccc4)C
4 SMILES CACTVS 3.370 CCOC(=O)c1cnn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
5 SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cnn(c1)CC(C(Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccc(cc4)F)O
6 Canonical SMILES CACTVS 3.370 CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cnn(c1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccc(cc4)F)O