Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H8R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
2 InChIKey InChI 1.03 JIIPBCFIUGBDHZ-SFHVURJKSA-N
3 SMILES CACTVS 3.385 CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O
5 Canonical SMILES CACTVS 3.385 CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O