Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Z7G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18Cl2O3/c1-10(2)13-8-12(4-5-16(13)21-3)22-17-14(18)6-11(9-20)7-15(17)19/h4-8,10,20H,9H2,1-3H3
2 InChIKey InChI 1.03 YJBUGSRJCVSLKC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(c(Cl)cc(cc1Cl)CO)Oc2ccc(c(c2)C(C)C)OC
4 SMILES CACTVS 3.385 COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl
6 Canonical SMILES CACTVS 3.385 COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl