Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G29    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1
2 InChIKey InChI 1.03 GNDYBZKXORBCFO-KVAKACLVSA-N
3 SMILES ACDLabs 12.01 O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C
4 SMILES CACTVS 3.370 CC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14
5 SMILES OpenEye OEToolkits 1.7.6 CC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C
6 Canonical SMILES CACTVS 3.370 CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C