Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MY8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-25,27-29,31,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,24+,25+,27+,28+,29-/m0/s1
2 InChIKey InChI 1.03 ZWHLYXQJICTUSD-JUFBBUGVSA-N
3 SMILES CACTVS 3.385 CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)[CH](O)C=CC=C[CH]1C
4 SMILES OpenEye OEToolkits 1.7.6 CCC1C(C=CC=CC(C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)O)C
5 Canonical SMILES CACTVS 3.385 CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H]1[C@H](/C=C/C=C/[C@H]([C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)O)C