Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AND    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
2 InChIKey InChI 1.03 FMGSKLZLMKYGDP-USOAJAOKSA-N
3 SMILES ACDLabs 10.04 O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
4 SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O
5 SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
6 Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C