Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TJC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)
2 InChIKey InChI 1.06 QBNWQJLTDJWRLS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C
4 SMILES CACTVS 3.385 Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C
6 Canonical SMILES CACTVS 3.385 Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C