Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TAC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
2 InChIKey InChI 1.03 OFVLGDICTFRJMM-WESIUVDSSA-N
3 SMILES ACDLabs 10.04 O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N
4 SMILES CACTVS 3.341 CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C]3(C)O
5 SMILES OpenEye OEToolkits 1.5.0 CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
6 Canonical SMILES CACTVS 3.341 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O