Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1H7G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C30H43N3O6/c1-20(2)33-18-21(17-31-33)19-39-30(35)24-13-9-10-14-32(24)29(34)27(22-11-7-6-8-12-22)23-15-25(36-3)28(38-5)26(16-23)37-4/h15-18,20,22,24,27H,6-14,19H2,1-5H3/t24-,27-/m0/s1
2 InChIKey InChI 1.06 UJDKLVXYTQFNCX-IGKIAQTJSA-N
3 SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4)C(C)C
4 SMILES OpenEye OEToolkits 2.0.7 CC(C)n1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
5 Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)C(C)C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4