Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TVH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1
2 InChIKey InChI 1.03 DWRQUFAXBKEFJN-AREMUKBSSA-N
3 SMILES CACTVS 3.385 OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
4 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
5 Canonical SMILES CACTVS 3.385 OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO