Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 782    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1
2 InChIKey InChI 1.03 HKXVKUOGCLJVEZ-AJVPWASQSA-N
3 SMILES ACDLabs 12.01 c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O
4 SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C]2(C)c4ccc(C=CC(O)=O)cc4
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N2CCc3cc(ccc3C2(C)c4ccc(cc4)C=CC(=O)O)O
6 Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N2CCc3cc(ccc3[C@@]2(C)c4ccc(cc4)/C=C/C(=O)O)O