Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JYI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
2 InChIKey InChI 1.03 FRTYVAKGTFXRNY-CSKARUKUSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1ccc(c(Cl)c1)\C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
4 SMILES CACTVS 3.370 CC1(C)CC=C(c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc13
5 SMILES OpenEye OEToolkits 1.7.6 CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)O)c4ccccc4)C
6 Canonical SMILES CACTVS 3.370 CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3Cl)C(=O)O)c4ccccc4)C